{"id":"https://openalex.org/W2004192622","doi":"https://doi.org/10.1021/jp0550558","title":"Theoretical Studies of the Hydroxide-Catalyzed P\u2212O Cleavage Reactions of Neutral Phosphate Triesters and Diesters in Aqueous Solution: Examination of the Changes Induced by H/Me Substitution","display_name":"Theoretical Studies of the Hydroxide-Catalyzed P\u2212O Cleavage Reactions of Neutral Phosphate Triesters and Diesters in Aqueous Solution: Examination of the Changes Induced by H/Me Substitution","publication_year":2005,"publication_date":"2005-11-05","ids":{"openalex":"https://openalex.org/W2004192622","doi":"https://doi.org/10.1021/jp0550558","mag":"2004192622","pmid":"https://pubmed.ncbi.nlm.nih.gov/16853939"},"language":"en","primary_location":{"id":"doi:10.1021/jp0550558","doi":"https://doi.org/10.1021/jp0550558","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0550558","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5029432707","display_name":"Nathalie Tarrat","orcid":"https://orcid.org/0000-0002-0909-0001","observed_orcids":["https://orcid.org/0000-0002-0909-0001"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I134560555","display_name":"Universit\u00e9 Toulouse III - Paul Sabatier","ror":"https://ror.org/02v6kpv12","country_code":"FR","type":"education","lineage":["https://openalex.org/I134560555","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4210121877","display_name":"Institut de Recherche sur les Syst\u00e8mes Atomiques et Mol\u00e9culaires Complexes","ror":"https://ror.org/02h158026","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I134560555","https://openalex.org/I196454796","https://openalex.org/I4210121877","https://openalex.org/I4388446414","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4210144120","display_name":"Laboratoire de Chimie et Physique Quantiques","ror":"https://ror.org/056g7f250","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210128300","https://openalex.org/I4210144120","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4405264217","display_name":"Universit\u00e9 Henri Poincar\u00e9","ror":"https://ror.org/019wrwh65","country_code":"FR","type":"education","lineage":["https://openalex.org/I4405264217","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405264246","display_name":"Synth\u00e8se et Physicochimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique","ror":"https://ror.org/01c4my580","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4405258862","https://openalex.org/I4405264246"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Nathalie Ich\u00e9-Tarrat","raw_affiliation_strings":["Laboratoire de Synth\u00e8se et Physico-Chimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique, UMR 5068 CNRS, and Laboratoire de Physique Quantique, IRSAMC, UMR 5626 CNRS, Universit\u00e9 Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France, and Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS, Universit\u00e9 Henri Poincar\u00e9, Nancy 1, BP 239, F-54506 Nancy-Vandoeuvre, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Synth\u00e8se et Physico-Chimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique, UMR 5068 CNRS, and Laboratoire de Physique Quantique, IRSAMC, UMR 5626 CNRS, Universit\u00e9 Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France, and Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS, Universit\u00e9 Henri Poincar\u00e9, Nancy 1, BP 239, F-54506 Nancy-Vandoeuvre, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I134560555","https://openalex.org/I4210121877","https://openalex.org/I4210144120","https://openalex.org/I4405264217","https://openalex.org/I4405264246"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111827351","display_name":"J.-C. Barthelat","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I134560555","display_name":"Universit\u00e9 Toulouse III - Paul Sabatier","ror":"https://ror.org/02v6kpv12","country_code":"FR","type":"education","lineage":["https://openalex.org/I134560555","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4210121877","display_name":"Institut de Recherche sur les Syst\u00e8mes Atomiques et Mol\u00e9culaires Complexes","ror":"https://ror.org/02h158026","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I134560555","https://openalex.org/I196454796","https://openalex.org/I4210121877","https://openalex.org/I4388446414","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4210144120","display_name":"Laboratoire de Chimie et Physique Quantiques","ror":"https://ror.org/056g7f250","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210128300","https://openalex.org/I4210144120","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4405264217","display_name":"Universit\u00e9 Henri Poincar\u00e9","ror":"https://ror.org/019wrwh65","country_code":"FR","type":"education","lineage":["https://openalex.org/I4405264217","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405264246","display_name":"Synth\u00e8se et Physicochimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique","ror":"https://ror.org/01c4my580","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4405258862","https://openalex.org/I4405264246"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Jean-Claude Barthelat","raw_affiliation_strings":["Laboratoire de Synth\u00e8se et Physico-Chimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique, UMR 5068 CNRS, and Laboratoire de Physique Quantique, IRSAMC, UMR 5626 CNRS, Universit\u00e9 Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France, and Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS, Universit\u00e9 Henri Poincar\u00e9, Nancy 1, BP 239, F-54506 Nancy-Vandoeuvre, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Synth\u00e8se et Physico-Chimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique, UMR 5068 CNRS, and Laboratoire de Physique Quantique, IRSAMC, UMR 5626 CNRS, Universit\u00e9 Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France, and Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS, Universit\u00e9 Henri Poincar\u00e9, Nancy 1, BP 239, F-54506 Nancy-Vandoeuvre, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I134560555","https://openalex.org/I4210121877","https://openalex.org/I4210144120","https://openalex.org/I4405264217","https://openalex.org/I4405264246"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113615517","display_name":"Daniel Rinaldi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I134560555","display_name":"Universit\u00e9 Toulouse III - Paul Sabatier","ror":"https://ror.org/02v6kpv12","country_code":"FR","type":"education","lineage":["https://openalex.org/I134560555","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4210121877","display_name":"Institut de Recherche sur les Syst\u00e8mes Atomiques et Mol\u00e9culaires Complexes","ror":"https://ror.org/02h158026","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I134560555","https://openalex.org/I196454796","https://openalex.org/I4210121877","https://openalex.org/I4388446414","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4210144120","display_name":"Laboratoire de Chimie et Physique Quantiques","ror":"https://ror.org/056g7f250","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210128300","https://openalex.org/I4210144120","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4405264217","display_name":"Universit\u00e9 Henri Poincar\u00e9","ror":"https://ror.org/019wrwh65","country_code":"FR","type":"education","lineage":["https://openalex.org/I4405264217","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405264246","display_name":"Synth\u00e8se et Physicochimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique","ror":"https://ror.org/01c4my580","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4405258862","https://openalex.org/I4405264246"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Daniel Rinaldi","raw_affiliation_strings":["Laboratoire de Synth\u00e8se et Physico-Chimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique, UMR 5068 CNRS, and Laboratoire de Physique Quantique, IRSAMC, UMR 5626 CNRS, Universit\u00e9 Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France, and Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS, Universit\u00e9 Henri Poincar\u00e9, Nancy 1, BP 239, F-54506 Nancy-Vandoeuvre, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Synth\u00e8se et Physico-Chimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique, UMR 5068 CNRS, and Laboratoire de Physique Quantique, IRSAMC, UMR 5626 CNRS, Universit\u00e9 Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France, and Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS, Universit\u00e9 Henri Poincar\u00e9, Nancy 1, BP 239, F-54506 Nancy-Vandoeuvre, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I134560555","https://openalex.org/I4210121877","https://openalex.org/I4210144120","https://openalex.org/I4405264217","https://openalex.org/I4405264246"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071499365","display_name":"Alain Vigroux","orcid":"https://orcid.org/0000-0002-7542-0320","observed_orcids":["https://orcid.org/0000-0002-7542-0320"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I134560555","display_name":"Universit\u00e9 Toulouse III - Paul Sabatier","ror":"https://ror.org/02v6kpv12","country_code":"FR","type":"education","lineage":["https://openalex.org/I134560555","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4210121877","display_name":"Institut de Recherche sur les Syst\u00e8mes Atomiques et Mol\u00e9culaires Complexes","ror":"https://ror.org/02h158026","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I134560555","https://openalex.org/I196454796","https://openalex.org/I4210121877","https://openalex.org/I4388446414","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4210144120","display_name":"Laboratoire de Chimie et Physique Quantiques","ror":"https://ror.org/056g7f250","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210128300","https://openalex.org/I4210144120","https://openalex.org/I4405258862"]},{"id":"https://openalex.org/I4405264217","display_name":"Universit\u00e9 Henri Poincar\u00e9","ror":"https://ror.org/019wrwh65","country_code":"FR","type":"education","lineage":["https://openalex.org/I4405264217","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405264246","display_name":"Synth\u00e8se et Physicochimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique","ror":"https://ror.org/01c4my580","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4405258862","https://openalex.org/I4405264246"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alain Vigroux","raw_affiliation_strings":["Laboratoire de Synth\u00e8se et Physico-Chimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique, UMR 5068 CNRS, and Laboratoire de Physique Quantique, IRSAMC, UMR 5626 CNRS, Universit\u00e9 Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France, and Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS, Universit\u00e9 Henri Poincar\u00e9, Nancy 1, BP 239, F-54506 Nancy-Vandoeuvre, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Synth\u00e8se et Physico-Chimie de Mol\u00e9cules d'Int\u00e9r\u00eat Biologique, UMR 5068 CNRS, and Laboratoire de Physique Quantique, IRSAMC, UMR 5626 CNRS, Universit\u00e9 Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France, and Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS, Universit\u00e9 Henri Poincar\u00e9, Nancy 1, BP 239, F-54506 Nancy-Vandoeuvre, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I134560555","https://openalex.org/I4210121877","https://openalex.org/I4210144120","https://openalex.org/I4405264217","https://openalex.org/I4405264246"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.6684,"has_fulltext":false,"cited_by_count":54,"citation_normalized_percentile":{"value":0.89071878,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"109","issue":"47","first_page":"22570","last_page":"22580"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11748","display_name":"Organophosphorus compounds synthesis","score":0.0017000000225380063,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hydroxide-catalysis","display_name":"hydroxide catalysis","score":0.8389999866485596},{"id":"https://openalex.org/keywords/phosphate-triesters","display_name":"phosphate triesters","score":0.824999988079071},{"id":"https://openalex.org/keywords/phosphate-diesters","display_name":"phosphate diesters","score":0.9909999966621399},{"id":"https://openalex.org/keywords/trimethyl-phosphate","display_name":"trimethyl phosphate","score":0.7540000081062317},{"id":"https://openalex.org/keywords/activation-free-energy","display_name":"activation free energy","score":0.824999988079071},{"id":"https://openalex.org/keywords/activation-enthalpy","display_name":"activation enthalpy","score":0.7850000262260437},{"id":"https://openalex.org/keywords/nucleases","display_name":"nucleases","score":0.44699999690055847},{"id":"https://openalex.org/keywords/dna-hydrolysis","display_name":"DNA hydrolysis","score":0.7789999842643738},{"id":"https://openalex.org/keywords/rna-hydrolysis","display_name":"RNA hydrolysis","score":0.6510000228881836},{"id":"https://openalex.org/keywords/aqueous-solutions","display_name":"aqueous solutions","score":0.4020000100135803},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.3109999895095825}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8025767207145691},{"id":"https://openalex.org/C94412978","wikidata":"https://www.wikidata.org/wiki/Q103135","display_name":"Hydrolysis","level":2,"score":0.7144424319267273},{"id":"https://openalex.org/C2777132085","wikidata":"https://www.wikidata.org/wiki/Q46220103","display_name":"Phosphate","level":2,"score":0.6698793768882751},{"id":"https://openalex.org/C2775896084","wikidata":"https://www.wikidata.org/wiki/Q425597","display_name":"Hydroxide","level":2,"score":0.660106897354126},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.6233927607536316},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.6060426831245422},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.4446646273136139},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.3942490220069885},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.2613283395767212},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2566832900047302}],"mesh":[{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006868","descriptor_name":"Hydrolysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006878","descriptor_name":"Hydroxides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010755","descriptor_name":"Organophosphates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010758","descriptor_name":"Phosphorus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/jp0550558","doi":"https://doi.org/10.1021/jp0550558","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0550558","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},{"id":"pmid:16853939","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16853939","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. B","raw_type":"Journal Article"},{"id":"pmh:oai:HAL:hal-01754877v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.science/hal-01754877","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Physical Chemistry B, 2005, 109 (47), pp.22570 - 22580. ⟨10.1021/jp0550558⟩","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W14341794","https://openalex.org/W392216590","https://openalex.org/W1963737263","https://openalex.org/W1966778781","https://openalex.org/W1972607828","https://openalex.org/W1974614256","https://openalex.org/W1976360756","https://openalex.org/W1978840198","https://openalex.org/W1982144407","https://openalex.org/W1994593429","https://openalex.org/W2014187974","https://openalex.org/W2020395674","https://openalex.org/W2022704908","https://openalex.org/W2023817726","https://openalex.org/W2061660519","https://openalex.org/W2063020900","https://openalex.org/W2064761203","https://openalex.org/W2068597239","https://openalex.org/W2073925095","https://openalex.org/W2079671593","https://openalex.org/W2084129060","https://openalex.org/W2086726942","https://openalex.org/W2088677737","https://openalex.org/W2089478328","https://openalex.org/W2095474273","https://openalex.org/W2134932325","https://openalex.org/W2315016659","https://openalex.org/W2328624712","https://openalex.org/W2330384441","https://openalex.org/W2331377560","https://openalex.org/W2424657075","https://openalex.org/W2499988710","https://openalex.org/W2899862539","https://openalex.org/W2951291033","https://openalex.org/W2951325823","https://openalex.org/W2953113068","https://openalex.org/W4234963149","https://openalex.org/W4250854251"],"related_works":["https://openalex.org/W2076329943","https://openalex.org/W2048849718","https://openalex.org/W2092142494","https://openalex.org/W2138630171","https://openalex.org/W2042715053","https://openalex.org/W1985017373","https://openalex.org/W1969595639","https://openalex.org/W2068229472","https://openalex.org/W2977351955","https://openalex.org/W2802638702"],"abstract_inverted_index":{"DFT":[0],"calculations":[1,49,196],"and":[2,25,39,60,72,85,213],"dielectric":[3,117],"continuum":[4],"methods":[5],"have":[6],"been":[7,246],"employed":[8],"to":[9,163,185,206],"map":[10],"out":[11],"the":[12,18,40,48,53,58,61,81,95,100,116,128,139,147,154,181,186,199,216,225],"lowest":[13],"activation":[14,64],"free-energy":[15],"profiles":[16],"for":[17,66,80,156,170,211],"alkaline":[19],"hydrolysis":[20,101],"of":[21,47,103,131,142,221],"representative":[22],"phosphate":[23,29,33,37,42,67,105,201],"triesters":[24,68],"diesters,":[26],"including":[27],"trimethyl":[28],"(TMP),":[30],"dimethyl":[31,35,41,104,200],"4-nitrophenyl":[32],"(DMNPP),":[34],"hydrogen":[36],"(DMHP),":[38],"anion":[43,106],"(DMP-).":[44],"The":[45,77,175],"reliability":[46],"is":[50,144,208],"supported":[51],"by":[52,180],"excellent":[54],"agreement":[55],"observed":[56,210],"between":[57],"calculated":[59,176],"experimentally":[62],"determined":[63],"enthalpies":[65],"with":[69,93],"poor":[70],"(TMP)":[71],"good":[73],"(DMNPP)":[74],"leaving":[75],"groups.":[76],"results":[78,232],"obtained":[79],"OH-":[82,86,125,149,157,171],"+":[83,87],"DMHP":[84,132,143,160],"DMP-":[88],"reactions":[89],"are":[90,233],"also":[91],"consistent":[92],"all":[94],"available":[96],"experimental":[97],"information":[98],"concerning":[99],"reaction":[102,220,227],"at":[107,228],"pH":[108,229],">":[109],"5.":[110],"By":[111],"performing":[112],"geometry":[113],"optimizations":[114],"in":[115],"field":[118],"(epsilon":[119],"=":[120],"78.39),":[121],"we":[122],"found":[123,162],"that":[124,169,235],"can":[126],"attack":[127,158,172],"phosphorus":[129],"atom":[130],"without":[133],"capturing":[134],"its":[135],"proton":[136,183],"only":[137],"if":[138],"O-H":[140],"bond":[141],"oriented":[145],"opposite":[146],"attacking":[148],"group.":[150],"In":[151],"these":[152],"conditions,":[153],"rate":[155,177,188],"on":[159,173,198],"was":[161],"be":[164,238],"approximately":[165],"10(3)-fold":[166],"faster":[167],"than":[168,243],"TMP.":[174],"acceleration":[178],"induced":[179],"phosphoryl":[182],"corresponds":[184],"maximum":[187],"effect":[189],"expected":[190],"from":[191],"kinetic":[192],"studies.":[193],"Overall,":[194],"our":[195],"performed":[197],"ester":[202],"predict":[203],"that,":[204],"contrary":[205],"what":[207],"generally":[209],"RNA":[212],"aryl":[214],"phosphodiesters,":[215],"water-promoted":[217],"P-O":[218],"cleavage":[219],"DNA":[222],"should":[223],"dominate":[224],"base-catalyzed":[226],"7.":[230],"These":[231],"suggestive":[234],"nucleases":[236],"may":[237],"less":[239],"proficient":[240],"as":[241],"catalysts":[242],"has":[244],"recently":[245],"suspected.":[247]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-06-24T00:00:00"}