{"id":"https://openalex.org/W2188798940","doi":null,"title":"A theoretical investigation of the regio- and stere oselectivities of the \u03b2-himachalene","display_name":"A theoretical investigation of the regio- and stere oselectivities of the \u03b2-himachalene","publication_year":2014,"publication_date":"2014-01-01","ids":{"openalex":"https://openalex.org/W2188798940","mag":"2188798940"},"language":"en","primary_location":{"id":"mag:2188798940","doi":null,"is_oa":false,"landing_page_url":"https://www.scholarsresearchlibrary.com/articles/a-theoretical-investigation-of-the-regio-and-stereoselectivities-of-the-himachalene.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S2764541403","display_name":"Journal of computational methods in molecular design","issn_l":"2231-3176","issn":["2231-3176"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"Journal of computational methods in molecular design","raw_type":null},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"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/A5063337349","display_name":"Abdellah Zeroual","orcid":"https://orcid.org/0000-0002-6962-2866","observed_orcids":["https://orcid.org/0000-0002-6962-2866","https://orcid.org/0000-0002-8966-1598"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Abdellah Zeroual","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-6962-2866","affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004798857","display_name":"Redouan Hammal","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Redouan Hammal","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081249076","display_name":"Ahmed Benharref","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ahmed Benharref","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5110501187","display_name":"Abdeslam El Hajbi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Abdeslam El Hajbi","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"4","issue":"3","first_page":"106","last_page":"112"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.4169999957084656,"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/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.4169999957084656,"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/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.3752000033855438,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.025599999353289604,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/beta-himachalene","display_name":"\u03b2-himachalene","score":0.9980000257492065},{"id":"https://openalex.org/keywords/dichlorocarbene","display_name":"dichlorocarbene","score":0.9879999756813049},{"id":"https://openalex.org/keywords/regioselectivity","display_name":"regioselectivity","score":0.890999972820282},{"id":"https://openalex.org/keywords/stereoselectivity","display_name":"stereoselectivity","score":0.9779999852180481},{"id":"https://openalex.org/keywords/nucleophilic-addition","display_name":"nucleophilic addition","score":0.6489999890327454},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.5879999995231628},{"id":"https://openalex.org/keywords/epoxidation","display_name":"epoxidation","score":0.7009999752044678},{"id":"https://openalex.org/keywords/m-chloroperbenzoic-acid","display_name":"m-chloroperbenzoic acid","score":0.9020000100135803},{"id":"https://openalex.org/keywords/concerted-mechanism","display_name":"concerted mechanism","score":0.6769999861717224},{"id":"https://openalex.org/keywords/syn-addition","display_name":"syn addition","score":0.7770000100135803},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.5860000252723694},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.527999997138977},{"id":"https://openalex.org/keywords/bicyclic-monoterpenes","display_name":"bicyclic monoterpenes","score":0.574999988079071}],"concepts":[{"id":"https://openalex.org/C2777458374","wikidata":"https://www.wikidata.org/wiki/Q425210","display_name":"Dichlorocarbene","level":2,"score":0.9103273153305054},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9082092046737671},{"id":"https://openalex.org/C50027330","wikidata":"https://www.wikidata.org/wiki/Q908086","display_name":"Electrophile","level":3,"score":0.7558237910270691},{"id":"https://openalex.org/C2776920199","wikidata":"https://www.wikidata.org/wiki/Q408028","display_name":"Epoxide","level":3,"score":0.5809003114700317},{"id":"https://openalex.org/C59759590","wikidata":"https://www.wikidata.org/wiki/Q2275927","display_name":"Regioselectivity","level":3,"score":0.5778462290763855},{"id":"https://openalex.org/C2776254738","wikidata":"https://www.wikidata.org/wiki/Q81406","display_name":"Alkene","level":3,"score":0.5719431042671204},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.5504676699638367},{"id":"https://openalex.org/C29135686","wikidata":"https://www.wikidata.org/wiki/Q2733609","display_name":"Concerted reaction","level":3,"score":0.4966481328010559},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4393216669559479},{"id":"https://openalex.org/C68381374","wikidata":"https://www.wikidata.org/wiki/Q258652","display_name":"Double bond","level":2,"score":0.41381925344467163},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.37353676557540894},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.3435212969779968},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2715534567832947},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"mag:2188798940","doi":null,"is_oa":false,"landing_page_url":"https://www.scholarsresearchlibrary.com/articles/a-theoretical-investigation-of-the-regio-and-stereoselectivities-of-the-himachalene.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S2764541403","display_name":"Journal of computational methods in molecular design","issn_l":"2231-3176","issn":["2231-3176"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"Journal of computational methods in molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":4,"referenced_works":["https://openalex.org/W1550061415","https://openalex.org/W1575475016","https://openalex.org/W2064262385","https://openalex.org/W2474873634"],"related_works":["https://openalex.org/W1596644834","https://openalex.org/W2228922454","https://openalex.org/W7098851792","https://openalex.org/W3087695795","https://openalex.org/W1841258891","https://openalex.org/W2987424150","https://openalex.org/W1575475016","https://openalex.org/W2801559763","https://openalex.org/W2058987956","https://openalex.org/W1965087721"],"abstract_inverted_index":{"In":[0,152],"this":[1,67,120,132,153,187,194,200],"work":[2],"we":[3],"used":[4],"DFT":[5],"B3LYP/6-31G*(d)":[6],"to":[7,42,48,170,204,222],"study":[8,195],"the":[9,13,56,61,91,94,99,103,106,109,115,129,139,145,149,155,158,168,177,184,197,205,208,214,223],"stoichiometric":[10],"reaction":[11,76,121],"between":[12],"\u03b2-himachalene":[14,21,34,66],"and":[15,32,72,81,93,114,127,212],"dichlorocarbene.":[16],"We":[17,87,191],"have":[18],"shown":[19],"that":[20,33,119,128,165,196,213],"behaves":[22,28],"as":[23,29,50],"a":[24,123],"nucleophile,":[25],"while":[26],"dichlorocarbene":[27,41],"an":[30,37,135,180],"electrophile;":[31],"reacts":[35],"with":[36,230],"equivalent":[38],"quantity":[39],"of":[40,60,65,96,98,108,111,131,138,148,157,179,199,207],"produce":[43],"only":[44,57],"one":[45],"product":[46,100,150,215,224],"(referred":[47],"here":[49],"P1).":[51],"P1":[52,101,186],"is":[53,77,82,134,160,176,189,202,217,226],"formed":[54],"at":[55],"\u03b1":[58],"side":[59],"C6=C7":[62],"double":[63],"bond":[64],"regioselectivity":[68],"conformed":[69],"by":[70,84,102,220],"Parr":[71],"Zeroual":[73],"functions.":[74],"This":[75],"exothermic,":[78],"stereoselective,":[79],"chemospecific,":[80],"controlled":[83],"charge":[85],"transfer.":[86],"are":[88],"studying":[89],"too":[90],"mechanism":[92,125,130],"stereoselectivity":[95],"epoxydation":[97,133],"meta-chloro-per-benzoic":[104],"acid,":[105],"analysis":[107],"surface":[110],"potential":[112],"energy":[113],"IRC":[116],"calculation":[117],"shows":[118],"follows":[122],"concerted":[124],"asynchronous":[126],"electrophile":[136],"attack":[137],"link":[140],"low":[141],"polarized":[142],"Oxygene-Oxygene":[143],"on":[144,183],"orbital":[146],"\u03c0":[147],"P1.":[151],"mechanism,":[154],"proton":[156],"peracide":[159],"transferred":[161],"from":[162,193],"its":[163],"oxygen":[164],"will":[166],"form":[167,175],"epoxide,":[169],"give":[171],"MCBA.":[172],"The":[173],"epoxide":[174],"result":[178],"syn":[181],"addition":[182,188],"alkene":[185],"stereospecifique.":[190],"find":[192],"origin":[198],"stereoselectivite":[201],"due":[203],"difference":[206],"transition":[209],"state":[210],"energy,":[211],"P2":[216],"kinetically":[218],"favored":[219],"report":[221],"P3":[225],"in":[227],"good":[228],"agreement":[229],"experiment.":[231]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2016-06-24T00:00:00"}
