{"id":"https://openalex.org/W2017287576","doi":"https://doi.org/10.1063/1.2189233","title":"Origin of threefold symmetric torsional potential of methyl group in 4-methylstyrene","display_name":"Origin of threefold symmetric torsional potential of methyl group in 4-methylstyrene","publication_year":2006,"publication_date":"2006-04-12","ids":{"openalex":"https://openalex.org/W2017287576","doi":"https://doi.org/10.1063/1.2189233","mag":"2017287576","pmid":"https://pubmed.ncbi.nlm.nih.gov/16626205"},"language":"en","primary_location":{"id":"doi:10.1063/1.2189233","doi":"https://doi.org/10.1063/1.2189233","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.2189233","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","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/A5025138375","display_name":"Rajeev K. Sinha","orcid":"https://orcid.org/0000-0001-9142-1430","observed_orcids":["https://orcid.org/0000-0001-9142-1430"]},"institutions":[{"id":"https://openalex.org/I162827531","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152","country_code":"IN","type":"education","lineage":["https://openalex.org/I162827531"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rajeev K. Sinha","raw_affiliation_strings":["Indian Institute of Technology Bombay Department of Physics, , Mumbai 400076, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Bombay Department of Physics, , Mumbai 400076, India","institution_ids":["https://openalex.org/I162827531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047489198","display_name":"Biswajit Pradhan","orcid":"https://orcid.org/0000-0002-6101-8728","observed_orcids":["https://orcid.org/0000-0002-6101-8728"]},"institutions":[{"id":"https://openalex.org/I162827531","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152","country_code":"IN","type":"education","lineage":["https://openalex.org/I162827531"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"B. Pradhan","raw_affiliation_strings":["Indian Institute of Technology Bombay Department of Physics, , Mumbai 400076, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Bombay Department of Physics, , Mumbai 400076, India","institution_ids":["https://openalex.org/I162827531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007823997","display_name":"Bhanu Pratap Singh","orcid":"https://orcid.org/0000-0002-3666-578X","observed_orcids":["https://orcid.org/0000-0002-3666-578X","https://orcid.org/0009-0002-5233-1170","https://orcid.org/0009-0009-7038-3880","https://orcid.org/0000-0002-6762-3451"]},"institutions":[{"id":"https://openalex.org/I162827531","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152","country_code":"IN","type":"education","lineage":["https://openalex.org/I162827531"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Bhanu P. Singh","raw_affiliation_strings":["Indian Institute of Technology Bombay Department of Physics, , Mumbai 400076, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Bombay Department of Physics, , Mumbai 400076, India","institution_ids":["https://openalex.org/I162827531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025412333","display_name":"Tapanendu Kundu","orcid":"https://orcid.org/0000-0003-3346-8964","observed_orcids":["https://orcid.org/0000-0003-3346-8964"]},"institutions":[{"id":"https://openalex.org/I162827531","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152","country_code":"IN","type":"education","lineage":["https://openalex.org/I162827531"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"T. Kundu","raw_affiliation_strings":["Indian Institute of Technology Bombay Department of Physics, , Mumbai 400076, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Bombay Department of Physics, , Mumbai 400076, India","institution_ids":["https://openalex.org/I162827531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081246915","display_name":"Partha Biswas","orcid":"https://orcid.org/0000-0001-6269-5467","observed_orcids":["https://orcid.org/0000-0001-6269-5467"]},"institutions":[{"id":"https://openalex.org/I94234084","display_name":"Indian Institute of Technology Kanpur","ror":"https://ror.org/05pjsgx75","country_code":"IN","type":"education","lineage":["https://openalex.org/I94234084"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Partha Biswas","raw_affiliation_strings":["Indian Institute of Technology Kanpur Department of Chemistry, , Kanpur UP-208016, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Kanpur Department of Chemistry, , Kanpur UP-208016, India","institution_ids":["https://openalex.org/I94234084"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043498807","display_name":"Tapas Chakraborty","orcid":"https://orcid.org/0000-0002-5292-3873","observed_orcids":["https://orcid.org/0000-0002-5292-3873"]},"institutions":[{"id":"https://openalex.org/I94234084","display_name":"Indian Institute of Technology Kanpur","ror":"https://ror.org/05pjsgx75","country_code":"IN","type":"education","lineage":["https://openalex.org/I94234084"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"T. Chakraborty","raw_affiliation_strings":["Indian Institute of Technology Kanpur Department of Chemistry, , Kanpur UP-208016, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Kanpur Department of Chemistry, , Kanpur UP-208016, India","institution_ids":["https://openalex.org/I94234084"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":0.6707,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.59198304,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"124","issue":"14","first_page":"144316","last_page":"144316"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9442999958992004,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9442999958992004,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.027499999850988388,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.016899999231100082,"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/4-methylstyrene","display_name":"4-methylstyrene","score":0.9620000123977661},{"id":"https://openalex.org/keywords/methyl-torsion","display_name":"methyl torsion","score":0.8100000023841858},{"id":"https://openalex.org/keywords/torsional-potential","display_name":"torsional potential","score":0.8479999899864197},{"id":"https://openalex.org/keywords/threefold-symmetry","display_name":"threefold symmetry","score":0.8420000076293945},{"id":"https://openalex.org/keywords/staggered-conformation","display_name":"staggered conformation","score":0.6399999856948853},{"id":"https://openalex.org/keywords/pi-conjugation","display_name":"\u03c0-conjugation","score":0.5730000138282776},{"id":"https://openalex.org/keywords/excited-state-potential","display_name":"excited-state potential","score":0.5239999890327454},{"id":"https://openalex.org/keywords/hyperconjugation","display_name":"hyperconjugation","score":0.7250000238418579},{"id":"https://openalex.org/keywords/nbo-analysis","display_name":"natural bond orbital analysis","score":0.7699999809265137},{"id":"https://openalex.org/keywords/rotational-barriers","display_name":"rotational barriers","score":0.5070000290870667}],"concepts":[{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.7696437835693359},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7673149108886719},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.725884199142456},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.675126314163208},{"id":"https://openalex.org/C70050531","wikidata":"https://www.wikidata.org/wiki/Q899089","display_name":"Delocalized electron","level":2,"score":0.6682119965553284},{"id":"https://openalex.org/C177186529","wikidata":"https://www.wikidata.org/wiki/Q899217","display_name":"Hyperconjugation","level":3,"score":0.6014052033424377},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5761849880218506},{"id":"https://openalex.org/C2778565081","wikidata":"https://www.wikidata.org/wiki/Q4407","display_name":"Methyl group","level":3,"score":0.5005178451538086},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.45326894521713257},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.42998722195625305},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.41645801067352295},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.4152107238769531},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.41316357254981995},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38472071290016174},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3702249526977539},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3425058126449585},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3282402455806732},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.26241302490234375},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17586350440979004},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.09103885293006897},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1063/1.2189233","doi":"https://doi.org/10.1063/1.2189233","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.2189233","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:16626205","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16626205","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 chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:dsapce.library.iitb.ac.in:10054/4412","doi":null,"is_oa":false,"landing_page_url":"http://doi.org/10.1063/1.2189233","pdf_url":null,"source":{"id":"https://openalex.org/S4306400899","display_name":"DSpace (IIT Bombay)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I162827531","host_organization_name":"Indian Institute of Technology Bombay","host_organization_lineage":["https://openalex.org/I162827531"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W221238199","https://openalex.org/W1504277857","https://openalex.org/W1574356778","https://openalex.org/W1965809329","https://openalex.org/W1970272269","https://openalex.org/W1978653078","https://openalex.org/W1981220243","https://openalex.org/W1984599229","https://openalex.org/W1986755296","https://openalex.org/W1987812848","https://openalex.org/W1993370690","https://openalex.org/W1993383767","https://openalex.org/W1994688364","https://openalex.org/W1998856284","https://openalex.org/W2000997341","https://openalex.org/W2002194503","https://openalex.org/W2004298432","https://openalex.org/W2007133892","https://openalex.org/W2007920419","https://openalex.org/W2013053011","https://openalex.org/W2015656076","https://openalex.org/W2020737653","https://openalex.org/W2026170328","https://openalex.org/W2027389357","https://openalex.org/W2028501440","https://openalex.org/W2035117030","https://openalex.org/W2038767330","https://openalex.org/W2042453506","https://openalex.org/W2043289261","https://openalex.org/W2055415916","https://openalex.org/W2056452545","https://openalex.org/W2068242707","https://openalex.org/W2073575936","https://openalex.org/W2076738590","https://openalex.org/W2079171782","https://openalex.org/W2082821702","https://openalex.org/W2083510154","https://openalex.org/W2085966856","https://openalex.org/W2123632111","https://openalex.org/W2131827532","https://openalex.org/W2168662301"],"related_works":["https://openalex.org/W2026399729","https://openalex.org/W3201198301","https://openalex.org/W1993103055","https://openalex.org/W2090697396","https://openalex.org/W1998856284","https://openalex.org/W2000997341","https://openalex.org/W2031589656","https://openalex.org/W2123632111","https://openalex.org/W2141298941","https://openalex.org/W1993370690"],"abstract_inverted_index":{"To":[0],"understand":[1],"the":[2,5,35,39,46,51,55,60,64,96,115,132,142,146,158,165,169,180,185,188,192,205,210,216,220,230,237,246,250],"effect":[3],"of":[4,131,164,187,219,229,242,245],"para":[6],"position":[7],"vinyl":[8,189],"group":[9,98,167,190,248],"substitution":[10],"in":[11,34,43,54,91],"toluene":[12],"on":[13,179],"methyl":[14,97,166,247],"torsion,":[15],"we":[16],"investigated":[17,139],"4-methylstyrene,":[18],"a":[19,30,103],"benchmark":[20],"molecule":[21,171],"with":[22,71,102,168],"an":[23],"extended":[24],"pi":[25,195,206],"conjugation.":[26],"The":[27,129,153,175,197,223],"assignment":[28],"for":[29,50,63],"33":[31],"cm(-1)":[32,77],"band":[33],"excitation":[36,56],"spectrum":[37],"to":[38,45,59,126,236],"3a(2)":[40],"torsional":[41],"transition,":[42],"addition":[44],"assignments":[47],"suggested":[48],"previously":[49],"other":[52,181],"bands":[53],"spectrum,":[57],"leads":[58],"model":[61],"potentials":[62,87],"ground":[65,92,116,134],"as":[66,68],"well":[67],"excited":[69,94,231],"states":[70],"V(3)":[72,79],"(\")=19.6":[73],"cm(-1),":[74,81,84],"V(6)":[75,82],"(\")=-16.4":[76],"and":[78,93,191,249],"(')=25.6":[80],"(')=-30.1":[83],"respectively.":[85],"These":[86],"reveal":[88],"that":[89,157,214],"both":[90],"states,":[95],"conformations":[99,118],"are":[100],"staggered":[101],"60":[104,225],"degrees":[105,226],"phase":[106,227],"shift":[107,228],"between":[108,240],"them.":[109],"MP2":[110],"ab":[111],"initio":[112],"calculations":[113,124],"support":[114],"state":[117,135,232],"determined":[119],"from":[120,184,204],"experiments,":[121],"whereas":[122],"Hartree-Fock":[123],"fail":[125],"do":[127],"so.":[128],"origin":[130],"modified":[133],"potential":[136,233],"has":[137],"been":[138],"by":[140],"partitioning":[141],"barrier":[143,211],"energy":[144,201],"using":[145],"natural":[147],"bond":[148],"orbital":[149],"(NBO)":[150],"theoretical":[151],"framework.":[152],"NBO":[154],"analysis":[155],"shows":[156],"local":[159],"delocalization":[160,221],"(bond-antibond":[161],"hyperconjugation)":[162],"interactions":[163],"parent":[170],"is":[172,209,234],"sixfold":[173],"symmetric.":[174],"threefold":[176,198],"symmetric":[177,199],"potential,":[178],"hand,":[182],"stems":[183],"interaction":[186],"adjacent":[193],"ring":[194],"bond.":[196],"structural":[200],"arising":[202],"predominantly":[203],"electron":[207],"contribution":[208,218],"forming":[212],"term":[213],"overwhelms":[215],"antibarrier":[217],"energy.":[222],"observed":[224],"attributed":[235],"pi(*)-sigma(*)":[238],"hyperconjugation":[239],"out":[241],"plane":[243],"hydrogens":[244],"benzene":[251],"ring.":[252]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}
