{"id":"https://openalex.org/W2069345285","doi":"https://doi.org/10.1021/jp010197x","title":"Further Quantum Mechanical Evidence that Difluorotoluene Does Not Hydrogen Bond","display_name":"Further Quantum Mechanical Evidence that Difluorotoluene Does Not Hydrogen Bond","publication_year":2001,"publication_date":"2001-08-10","ids":{"openalex":"https://openalex.org/W2069345285","doi":"https://doi.org/10.1021/jp010197x","mag":"2069345285"},"language":"en","primary_location":{"id":"doi:10.1021/jp010197x","doi":"https://doi.org/10.1021/jp010197x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp010197x","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","indexed_in":["crossref"],"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/A5027788085","display_name":"Edward C. Sherer","orcid":"https://orcid.org/0000-0001-8178-9186","observed_orcids":["https://orcid.org/0000-0001-8178-9186"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I188592606","display_name":"Hamilton College","ror":"https://ror.org/05709zb94","country_code":"US","type":"education","lineage":["https://openalex.org/I188592606"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Edward C. Sherer","raw_affiliation_strings":["Department of Chemistry, Hamilton College, 198 College Hill Rd., Clinton, New York 13323, and Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Hamilton College, 198 College Hill Rd., Clinton, New York 13323, and Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I188592606"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077049682","display_name":"Sam J. Bono","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I188592606","display_name":"Hamilton College","ror":"https://ror.org/05709zb94","country_code":"US","type":"education","lineage":["https://openalex.org/I188592606"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sam J. Bono","raw_affiliation_strings":["Department of Chemistry, Hamilton College, 198 College Hill Rd., Clinton, New York 13323, and Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Hamilton College, 198 College Hill Rd., Clinton, New York 13323, and Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I188592606"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052474010","display_name":"George C. Shields","orcid":"https://orcid.org/0000-0003-1287-8585","observed_orcids":["https://orcid.org/0000-0003-1287-8585"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I188592606","display_name":"Hamilton College","ror":"https://ror.org/05709zb94","country_code":"US","type":"education","lineage":["https://openalex.org/I188592606"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"George C. Shields","raw_affiliation_strings":["Department of Chemistry, Hamilton College, 198 College Hill Rd., Clinton, New York 13323, and Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Hamilton College, 198 College Hill Rd., Clinton, New York 13323, and Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I188592606"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5052474010"],"corresponding_institution_ids":["https://openalex.org/I130238516","https://openalex.org/I188592606"],"apc_list":null,"apc_paid":null,"fwci":0.4625,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.59945948,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"105","issue":"35","first_page":"8445","last_page":"8451"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.7509999871253967,"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"}},"topics":[{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.7509999871253967,"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"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.1664000004529953,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.04399999976158142,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.9390000104904175},{"id":"https://openalex.org/keywords/adenine-thymine-base-pair","display_name":"adenine-thymine base pair","score":0.8119999766349792},{"id":"https://openalex.org/keywords/dna-base-pairing","display_name":"DNA base pairing","score":0.6230000257492065},{"id":"https://openalex.org/keywords/base-stacking","display_name":"base stacking","score":0.7089999914169312},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"interaction energy","score":0.5649999976158142},{"id":"https://openalex.org/keywords/solvation-effects","display_name":"solvation effects","score":0.7459999918937683},{"id":"https://openalex.org/keywords/b-dna","display_name":"B-DNA","score":0.7620000243186951},{"id":"https://openalex.org/keywords/basis-set-superposition-error","display_name":"basis set superposition error","score":0.6439999938011169}],"concepts":[{"id":"https://openalex.org/C92664086","wikidata":"https://www.wikidata.org/wiki/Q4381739","display_name":"Counterpoise","level":4,"score":0.847690224647522},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.6998875737190247},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6857881546020508},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5822511911392212},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.5530187487602234},{"id":"https://openalex.org/C2779455329","wikidata":"https://www.wikidata.org/wiki/Q22908915","display_name":"Solvent models","level":4,"score":0.5187404751777649},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.49849486351013184},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.4821426570415497},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4734102189540863},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.467647522687912},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.4135453999042511},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3756483197212219},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19617575407028198},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/jp010197x","doi":"https://doi.org/10.1021/jp010197x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp010197x","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":"pmh:oai:CiteSeerX.psu:10.1.1.616.5791","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.616.5791","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.armstrong.edu/images/science_technology/ShererBS2001.pdf","raw_type":"text"},{"id":"pmh:oai:digitalcommons.bucknell.edu:fac_journ-1156","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.bucknell.edu/fac_journ/126","pdf_url":null,"source":{"id":"https://openalex.org/S4377196650","display_name":"Bucknell Digital Commons (Bucknell University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I131221577","host_organization_name":"Bucknell University","host_organization_lineage":["https://openalex.org/I131221577"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Faculty Journal Articles","raw_type":"text"},{"id":"pmh:oai:scholarexchange.furman.edu:chm-citations-1438","doi":null,"is_oa":false,"landing_page_url":"https://scholarexchange.furman.edu/chm-citations/437","pdf_url":null,"source":{"id":"https://openalex.org/S4377196656","display_name":"Furman University Scholar Exchange (Furman University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86115722","host_organization_name":"Furman University","host_organization_lineage":["https://openalex.org/I86115722"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry Department Faculty Citations","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332454","display_name":"American Chemical Society Petroleum Research Fund","ror":"https://ror.org/059dqb057"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W1493170168","https://openalex.org/W1508989419","https://openalex.org/W1939421214","https://openalex.org/W1964869773","https://openalex.org/W1967411343","https://openalex.org/W1969669780","https://openalex.org/W1978364896","https://openalex.org/W1984614201","https://openalex.org/W1989955252","https://openalex.org/W1991928170","https://openalex.org/W1993091782","https://openalex.org/W1996080607","https://openalex.org/W1996371195","https://openalex.org/W2000403363","https://openalex.org/W2002268576","https://openalex.org/W2015485207","https://openalex.org/W2019918748","https://openalex.org/W2020282973","https://openalex.org/W2023271753","https://openalex.org/W2024828007","https://openalex.org/W2025962542","https://openalex.org/W2030051881","https://openalex.org/W2032200612","https://openalex.org/W2032223082","https://openalex.org/W2038185700","https://openalex.org/W2041790700","https://openalex.org/W2043628429","https://openalex.org/W2046290782","https://openalex.org/W2046387060","https://openalex.org/W2047769480","https://openalex.org/W2050088472","https://openalex.org/W2051016827","https://openalex.org/W2054970962","https://openalex.org/W2057815662","https://openalex.org/W2058504095","https://openalex.org/W2059289063","https://openalex.org/W2062913534","https://openalex.org/W2063646620","https://openalex.org/W2064262385","https://openalex.org/W2066449629","https://openalex.org/W2073505350","https://openalex.org/W2075557338","https://openalex.org/W2079086324","https://openalex.org/W2080461436","https://openalex.org/W2081653306","https://openalex.org/W2090360531","https://openalex.org/W2090631936","https://openalex.org/W2102012791","https://openalex.org/W2129073323","https://openalex.org/W2134837981","https://openalex.org/W2138476183","https://openalex.org/W2138529049","https://openalex.org/W2147662196","https://openalex.org/W2148651893","https://openalex.org/W2149425907","https://openalex.org/W2157114285","https://openalex.org/W2161193087","https://openalex.org/W2616798345","https://openalex.org/W4250988022","https://openalex.org/W4296495660"],"related_works":["https://openalex.org/W2072541702","https://openalex.org/W2147662196","https://openalex.org/W2000848890","https://openalex.org/W1966185772","https://openalex.org/W2079866687","https://openalex.org/W2123271795","https://openalex.org/W2102159875","https://openalex.org/W2043701449","https://openalex.org/W1660959113","https://openalex.org/W1970355296"],"abstract_inverted_index":{"Calculations":[0],"were":[1,22,35,61,123,150],"run":[2],"on":[3,117,152],"the":[4,15,32,51,58,70,80,83,89,118,121,159,163,168,180,183],"methylated":[5],"DNA":[6,157,188],"base":[7,171],"pairs":[8],"adenine:thymine":[9],"and":[10,57,72,91,99,113,131,138,162],"adenine:difluorotoluene":[11],"to":[12,37,48,142],"further":[13],"investigate":[14],"hydrogen-bonding":[16],"properties":[17],"of":[18,94,120,155,182],"difluorotoluene":[19],"(F).":[20],"Geometries":[21],"optimized":[23],"using":[24,125],"hybrid":[25],"density":[26],"functional":[27,43],"theory.":[28],"Single-point":[29],"calculations":[30,149],"at":[31,88],"MP2(full)":[33],"level":[34],"performed":[36,151],"obtain":[38],"more":[39,174],"rigorous":[40],"energies.":[41],"The":[42],"counterpoise":[44],"method":[45],"was":[46],"used":[47],"correct":[49],"for":[50,64,129,167,179],"basis":[52],"set":[53],"superposition":[54],"error":[55],"(BSSE),":[56],"interaction":[59,74],"energies":[60,75,86],"also":[62],"corrected":[63],"fragment":[65],"relaxation.":[66],"These":[67],"corrections":[68],"brought":[69],"B3LYP":[71,90],"MP2":[73,92],"into":[76,111,144],"excellent":[77],"agreement.":[78],"In":[79,133],"gas":[81],"phase,":[82],"Gibbs":[84],"free":[85],"calculated":[87],"levels":[93],"theory":[95],"predict":[96],"that":[97,170],"A":[98,112],"T":[100],"will":[101],"spontaneously":[102,109],"form":[103],"an":[104],"A:T":[105,137],"pair":[106,185],"while":[107],"A:F":[108,139,184],"dissociates":[110],"F.":[114],"Solvation":[115],"effects":[116],"pairing":[119],"bases":[122],"explored":[124],"implicit":[126],"solvent":[127],"models":[128],"water":[130],"chloroform.":[132],"aqueous":[134],"solution,":[135],"both":[136],"are":[140],"predicted":[141],"dissociate":[143],"their":[145],"component":[146],"monomers.":[147],"Semiempirical":[148],"small":[153],"sections":[154],"B-form":[156],"containing":[158],"two":[160],"pairs,":[161],"results":[164],"provide":[165],"support":[166],"concept":[169],"stacking":[172],"is":[173],"important":[175],"than":[176],"hydrogen":[177],"bonding":[178],"stability":[181],"within":[186],"a":[187],"helix.":[189]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":2}],"updated_date":"2026-09-29T14:09:16.559479","created_date":"2016-06-24T00:00:00"}
