{"id":"https://openalex.org/W1972043182","doi":"https://doi.org/10.1021/ci800227n","title":"Mechanistic Aspects of Propene Epoxidation by Hydrogen Peroxide. Catalytic Role of Water Molecules, External Electric Field, and Zeolite Framework of TS-1","display_name":"Mechanistic Aspects of Propene Epoxidation by Hydrogen Peroxide. Catalytic Role of Water Molecules, External Electric Field, and Zeolite Framework of TS-1","publication_year":2009,"publication_date":"2009-03-06","ids":{"openalex":"https://openalex.org/W1972043182","doi":"https://doi.org/10.1021/ci800227n","mag":"1972043182","pmid":"https://pubmed.ncbi.nlm.nih.gov/19267473"},"language":"en","primary_location":{"id":"doi:10.1021/ci800227n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800227n","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","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/A5065380779","display_name":"Jernej Stare","orcid":"https://orcid.org/0000-0002-2018-6688"},"institutions":[{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]},{"id":"https://openalex.org/I154570441","display_name":"University of California, Santa Barbara","ror":"https://ror.org/02t274463","country_code":"US","type":"education","lineage":["https://openalex.org/I154570441"]},{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["SI","US"],"is_corresponding":true,"raw_author_name":"Jernej Stare","raw_affiliation_strings":["Theoretical Division and Los Alamos Neutron Science Center, Los Alamos National Laboratory, New Mexico 87545, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia, and Materials Research Laboratory, University of California, Santa Barbara, California 93106"],"affiliations":[{"raw_affiliation_string":"Theoretical Division and Los Alamos Neutron Science Center, Los Alamos National Laboratory, New Mexico 87545, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia, and Materials Research Laboratory, University of California, Santa Barbara, California 93106","institution_ids":["https://openalex.org/I154570441","https://openalex.org/I4210152560","https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048892233","display_name":"Neil J. Henson","orcid":"https://orcid.org/0000-0002-1842-7884"},"institutions":[{"id":"https://openalex.org/I154570441","display_name":"University of California, Santa Barbara","ror":"https://ror.org/02t274463","country_code":"US","type":"education","lineage":["https://openalex.org/I154570441"]},{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI","US"],"is_corresponding":false,"raw_author_name":"Neil J. Henson","raw_affiliation_strings":["Theoretical Division and Los Alamos Neutron Science Center, Los Alamos National Laboratory, New Mexico 87545, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia, and Materials Research Laboratory, University of California, Santa Barbara, California 93106"],"affiliations":[{"raw_affiliation_string":"Theoretical Division and Los Alamos Neutron Science Center, Los Alamos National Laboratory, New Mexico 87545, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia, and Materials Research Laboratory, University of California, Santa Barbara, California 93106","institution_ids":["https://openalex.org/I154570441","https://openalex.org/I4210152560","https://openalex.org/I1343871089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108087366","display_name":"Juergen Eckert","orcid":null},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]},{"id":"https://openalex.org/I154570441","display_name":"University of California, Santa Barbara","ror":"https://ror.org/02t274463","country_code":"US","type":"education","lineage":["https://openalex.org/I154570441"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI","US"],"is_corresponding":false,"raw_author_name":"Juergen Eckert","raw_affiliation_strings":["Theoretical Division and Los Alamos Neutron Science Center, Los Alamos National Laboratory, New Mexico 87545, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia, and Materials Research Laboratory, University of California, Santa Barbara, California 93106"],"affiliations":[{"raw_affiliation_string":"Theoretical Division and Los Alamos Neutron Science Center, Los Alamos National Laboratory, New Mexico 87545, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia, and Materials Research Laboratory, University of California, Santa Barbara, California 93106","institution_ids":["https://openalex.org/I154570441","https://openalex.org/I4210152560","https://openalex.org/I1343871089"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5065380779"],"corresponding_institution_ids":["https://openalex.org/I1343871089","https://openalex.org/I154570441","https://openalex.org/I4210152560"],"apc_list":null,"apc_paid":null,"fwci":1.9903,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.86877995,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"49","issue":"4","first_page":"833","last_page":"846"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10353","display_name":"Zeolite Catalysis and Synthesis","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10353","display_name":"Zeolite Catalysis and Synthesis","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11286","display_name":"Polyoxometalates: Synthesis and Applications","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/propene","display_name":"Propene","score":0.7899554967880249},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7806497812271118},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.7728279829025269},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6989380121231079},{"id":"https://openalex.org/keywords/hydrogen-peroxide","display_name":"Hydrogen peroxide","score":0.5959415435791016},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"Reaction mechanism","score":0.5750041007995605},{"id":"https://openalex.org/keywords/peroxide","display_name":"Peroxide","score":0.5509025454521179},{"id":"https://openalex.org/keywords/transition-state","display_name":"Transition state","score":0.5395528674125671},{"id":"https://openalex.org/keywords/ionic-bonding","display_name":"Ionic bonding","score":0.49142491817474365},{"id":"https://openalex.org/keywords/activation-energy","display_name":"Activation energy","score":0.4644937813282013},{"id":"https://openalex.org/keywords/photochemistry","display_name":"Photochemistry","score":0.44220834970474243},{"id":"https://openalex.org/keywords/reaction-rate","display_name":"Reaction rate","score":0.43958571553230286},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.4200007915496826},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.41379380226135254},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3092021346092224},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.18879953026771545}],"concepts":[{"id":"https://openalex.org/C2777954637","wikidata":"https://www.wikidata.org/wiki/Q151324","display_name":"Propene","level":3,"score":0.7899554967880249},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7806497812271118},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.7728279829025269},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6989380121231079},{"id":"https://openalex.org/C533411734","wikidata":"https://www.wikidata.org/wiki/Q171877","display_name":"Hydrogen peroxide","level":2,"score":0.5959415435791016},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.5750041007995605},{"id":"https://openalex.org/C2781048764","wikidata":"https://www.wikidata.org/wiki/Q107429","display_name":"Peroxide","level":2,"score":0.5509025454521179},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.5395528674125671},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.49142491817474365},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.4644937813282013},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.44220834970474243},{"id":"https://openalex.org/C175113610","wikidata":"https://www.wikidata.org/wiki/Q3394849","display_name":"Reaction rate","level":3,"score":0.43958571553230286},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4200007915496826},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.41379380226135254},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3092021346092224},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18879953026771545},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000475","descriptor_name":"Alkenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000475","descriptor_name":"Alkenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000475","descriptor_name":"Alkenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004574","descriptor_name":"Electromagnetic Fields","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004574","descriptor_name":"Electromagnetic Fields","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004574","descriptor_name":"Electromagnetic Fields","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004852","descriptor_name":"Epoxy Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004852","descriptor_name":"Epoxy Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004852","descriptor_name":"Epoxy Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005740","descriptor_name":"Gases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005740","descriptor_name":"Gases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005740","descriptor_name":"Gases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006861","descriptor_name":"Hydrogen Peroxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006861","descriptor_name":"Hydrogen Peroxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006861","descriptor_name":"Hydrogen Peroxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007202","descriptor_name":"Indicators and Reagents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007202","descriptor_name":"Indicators and Reagents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007202","descriptor_name":"Indicators and Reagents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","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":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017641","descriptor_name":"Zeolites","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017641","descriptor_name":"Zeolites","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017641","descriptor_name":"Zeolites","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci800227n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800227n","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:19267473","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19267473","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,"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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.44999998807907104}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1964720506","https://openalex.org/W1966875377","https://openalex.org/W1968344479","https://openalex.org/W1971218428","https://openalex.org/W1973499889","https://openalex.org/W1973861010","https://openalex.org/W1988485815","https://openalex.org/W1989235197","https://openalex.org/W1993208104","https://openalex.org/W1993383767","https://openalex.org/W1997151511","https://openalex.org/W1999672189","https://openalex.org/W2005901882","https://openalex.org/W2012842943","https://openalex.org/W2013708137","https://openalex.org/W2014864210","https://openalex.org/W2023138802","https://openalex.org/W2023271753","https://openalex.org/W2024009645","https://openalex.org/W2024663420","https://openalex.org/W2027623869","https://openalex.org/W2030971064","https://openalex.org/W2033400996","https://openalex.org/W2034452086","https://openalex.org/W2036895498","https://openalex.org/W2038367018","https://openalex.org/W2039026054","https://openalex.org/W2046433442","https://openalex.org/W2054904715","https://openalex.org/W2058868124","https://openalex.org/W2077309710","https://openalex.org/W2081730536","https://openalex.org/W2085966856","https://openalex.org/W2087831552","https://openalex.org/W2130685571","https://openalex.org/W2143981217","https://openalex.org/W2159321986","https://openalex.org/W2162772794","https://openalex.org/W2951325077"],"related_works":["https://openalex.org/W2166487878","https://openalex.org/W2372863623","https://openalex.org/W2383924007","https://openalex.org/W2369080304","https://openalex.org/W2386462892","https://openalex.org/W2351663676","https://openalex.org/W1521937225","https://openalex.org/W2372057566","https://openalex.org/W2359364378","https://openalex.org/W2352133798"],"abstract_inverted_index":{"We":[0],"have":[1,118],"assessed":[2],"various":[3],"aspects":[4],"of":[5,8,15,22,71,101,104,122,129,142,161,187,205,233,240,271,311,318,343,368],"the":[6,23,34,44,52,60,75,79,108,146,152,159,170,185,192,201,225,229,234,250,264,287,290,295,304,309,315,319,330,350,366],"epoxidation":[7,194,236],"propene":[9],"by":[10],"hydrogen":[11,105],"peroxide,":[12],"a":[13,69,85,95,113,119,127,162,213,241,255,258,312,323,340,355],"reaction":[14,57,90,100,120,153,171,176,195,306,341],"considerable":[16],"industrial":[17],"importance,":[18],"and":[19,37,47,84,132,263],"elucidated":[20],"some":[21],"important":[24],"factors":[25],"that":[26,191],"govern":[27],"its":[28],"mechanism.":[29,97],"Quantum":[30],"chemical":[31],"calculations":[32],"on":[33,303],"reactants,":[35],"products,":[36],"transition":[38],"states":[39],"were":[40,300],"performed":[41,302],"both":[42],"in":[43,74,158,200,212,228,308,371],"gas":[45,76,351],"phase":[46,77,352],"using":[48,78,322],"models":[49],"to":[50,92,107,111,117,137,145,150,155,179,184,220,248,286,335,349],"represent":[51],"TS-1":[53,320],"(titanosilicalite-1)":[54],"catalyst.":[55],"The":[56,89,98,173,216,238,326],"energy":[58,121,342],"for":[59,314,329],"uncatalyzed":[61],"process":[62],"is":[63,115,133,148,196,277,284,333,347],"computed":[64,116],"as":[65],"-52.6":[66],"kcal/mol":[67,73,125,131,157,338],"with":[68,126,257,289,339,354,365],"barrier":[70,128,154,177,270,328],"35.2":[72],"B3LYP":[80],"hybrid":[81],"density":[82],"functional":[83],"6-31+G(d,p)":[86],"basis":[87],"set.":[88],"appears":[91,178],"occur":[93],"via":[94],"concerted":[96,193,235],"competing":[99,174],"ionic":[102],"addition":[103,175,367],"peroxide":[106,226],"double":[109],"bond":[110,297],"form":[112],"hydroperoxopropane":[114],"only":[123],"-17.1":[124],"34.8":[130],"therefore":[134],"expected":[135],"not":[136,167,210],"be":[138,180,336],"thermodynamically":[139],"preferable.":[140],"Introduction":[141,204],"water":[143,188,207,217,261,357,369],"molecules":[144,208,218,370],"model":[147,256,288,313,332,353],"calculated":[149,334],"reduce":[151,249],"25.7":[156],"case":[160],"single":[163,259,356],"molecule":[164,262,358],"but":[165],"did":[166],"significantly":[168,181],"affect":[169],"energy.":[172,252],"less":[182],"sensitive":[183],"presence":[186],"molecules,":[189],"suggesting":[190],"also":[197,246,301],"kinetically":[198],"favored":[199],"polar":[202],"environment.":[203],"additional":[206],"does":[209],"result":[211],"noticeable":[214],"enhancement.":[215],"appear":[219],"mediate":[221],"proton":[222],"transfer":[223],"between":[224],"oxygens":[227],"rate":[230],"determining":[231],"step":[232],"reaction.":[237],"introduction":[239],"background":[242],"solvent":[243,265],"field":[244,266,283],"was":[245],"found":[247],"activation":[251,269,327],"For":[253],"example,":[254],"explicit":[260],"gives":[267],"an":[268,280],"16.9":[272],"kcal/mol.":[273],"A":[274],"similar":[275],"effect":[276],"observed":[278,364],"if":[279],"external":[281],"electric":[282],"applied":[285],"dipole":[291],"component":[292],"directed":[293],"along":[294],"O-O":[296],"direction.":[298],"Calculations":[299],"same":[305],"occurring":[307],"vicinity":[310],"active":[316],"site":[317],"catalyst":[321],"cluster":[324,331],"model.":[325,373],"25.8":[337],"-55.5":[344],"kcal/mol,":[345],"which":[346],"comparable":[348],"added.":[359],"No":[360],"significant":[361],"changes":[362],"are":[363],"this":[372]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":5}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}