{“id”:“https://openalex.org/W2133662496“,”doi“:”https://doi.org/10.1002/jcc.21972“,”title“:”S的密度函数研究N个CH的2个取代反应氯+CX1X(X)2\u2022\u2212(X)1X(X)2=HH、HF、HCl、HBr、HI、FF、ClCl、BrBr和II)“,”display_name“:”S的密度函数研究N个CH的2个取代反应氯+CX1X(X)2\u2022\u2212(X)1X(X)2=HH、HF、HCl、HBr、HI、FF、ClCl、BrBr和II)“,”publication_year“:2012,”publiation_date“:”2012-01-13“,”ids“:{”openalex“:”https://openalex.org/W2133662496“,”doi“:”https://doi.org/10.1002/jcc.21972“,”mag“:”2133662496“,”pmid“:”https://pubmed.ncbi.nlm.nih.gov/22241464“},”language“:”en“,”primary_location“:{”is_oa“:false,”landing_page_url“:”https://doi.org/10.1002/jcc.21972“,”pdf_url“:空,”源“:{”id“:”https://openalex.org/S21117631“,”display_name“:”计算化学杂志“,”issn_l“:”0192-8651“,”isn“:[”01928-8651“,”1096-987X“],”is_oa“:false,”is_in_doaj“:false,”host_organization“:”https://openalex.org/P4310320595“,”“host_organization_name”:“威利”,“host_organization_lineage”:[“https://openalex.org/P4310320595“],”host_organization_lineage_names“:[”Wiley“],“type”:“journal”},“license”:null,“version”:null,“is_accepted”:false,“is_published”:false},”type“:”article“,”type_crossref“:“jornal-article”,“indexed_in”:[”crossref“,”pubmed“],‘open_access”:{“is_oa”:false,“oa_status”:“closed”,“oa_url”:nul,“any_repository_has_fass”ulltext“:false},”作者“:[{”author_position“:”first“,”author“:{”id“:”https://openalex.org/A5081530707“,”display_name“:”Junxi Liang“,”orcid“:”https://orcid.org/0000-0002-4590-1086},“机构”:[{“id”:https://openalex.org/I124644866“,”display_name“:”西北民族大学“,”ror“:”https://ror.org/04cyy9943“,”country_code“:”CN“,”type“:“教育”,”世系“:[”https://openalex.org/I124644866“]}],”国家“:[”CN“],”is_corresponding“:false,”raw_author_name“:”Jun-Xi Liang“,”raw _ afiliation_strings“:[“西北民族大学化工学院,甘肃兰州730030”]},{“author_position”:“middle”,“author”:{“id”:“https://openalex.org/A5074124387“,”display_name“:”Zhi\u2010Yuan Geng“,”orcid“:null},”institutions“:[{”id“:”https://openalex.org/I68986083“,”display_name“:”西北师范大学“,”ror“:”https://ror.org/00gx3j908“,”country_code“:”CN“,”type“:“教育”,”世系“:[”https://openalex.org/I68986083“]}],”国家“:[”CN“],”is_corresponding“:true,”raw_author_name“:”志远耿“,”raw关联字符串“:[“甘肃省高分子材料重点实验室,化学化工学院,生态环境相关高分子材料重点实验室”,“西北师范大学教育部,甘肃兰州,730070”]},{“author_position”:“last”,“author”:{“id”:“https://openalex.org/A5037082491“,”display_name“:”王永成“,”orcid“:”https://orcid.org/0000-0002-1647-2956},“机构”:[{“id”:https://openalex.org/I68986083“,”display_name“:”西北师范大学“,”ror“:”https://ror.org/00gx3j908“,”country_code“:”CN“,”type“:“教育”,”世系“:[”https://openalex.org/I68986083“]}],”countries“:[”CN“],”is_corresponding“:false,”raw_author_name“:”Yong-Cheng Wang“,”raw _affiliation_strings“:【”甘肃省高分子材料重点实验室,化学化工学院,生态环境相关高分子材料重点实验室“,”教育部,西北师范大学,甘肃兰州,730070,P.R。中国“]}]”,“countries_disticont_count”:1,“institutions_disticent_count“:2,”corresponding_author_ids“:[”https://openalex.org/A5074124387“],”对应的机构ID“:[”https://openalex.org/I68986083“],”apc_list“:{”value“:4840,”currency“:”USD“,”value_USD“:48400,”provenance“:”doaj“},”apc _payed“:”{“value”:4840、”current“:”美元“,”value_USD”:4840.,“provenance”:“doaj”},“has_fulltext”:false,“cited_by_count”:11,“citected_by_percentile_year”:{“min”:88,“max”:89},《图书》:{卷:“33”,“issue”:“6”,“first_page”:“595”,“last_page”:“606”},“is_retracted”:false,“is_paratext“:false,”primary_topic“:{”id“:”https://openalex.org/T10002“,”“display_name”:“密度泛函理论的进展”,“score”:0.999,“subfield”:{“id”:“https://openalex.org/subfields/3107“,”display_name“:”原子分子物理与光学“},”字段“:{”id“:”https://openalex.org/fields/31网址“,”display_name“:”物理学和天文学“},”域“:{”id“:”https://openalex.org/domains/3“,”display_name“:”物理科学“}},”主题“:[{”id“:”https://openalex.org/T10002“,”“display_name”:“密度泛函理论的进展”,“score”:0.999,“subfield”:{“id”:“https://openalex.org/subfields/3107“,”display_name“:”原子分子物理与光学“},”字段“:{”id“:”https://openalex.org/fields/31网址“,”display_name“:”物理学和天文学“},”域“:{”id“:”https://openalex.org/domains/3“,”display_name“:”物理科学“}},{”id“:”https://openalex.org/T10075“,”display_name“:”大气气溶胶及其影响“,”score“:0.9915,”subfield“:{”id“:”https://openalex.org/subfields/1902“,”display_name“:”大气科学“},”字段“:{”id“:”https://openalex.org/fields/19“,”display_name“:”地球与行星科学“},”域“:{”id“:”https://openalex.org/domains/3“,”display_name“:”物理科学“}},{”id“:”https://openalex.org/T11129“,”“display_name”:“激发态质子转移机制与应用”,“score”:0.9841,“subfield”:{“id”:“https://openalex.org/subfields/1606“,”display_name“:”物理和理论化学“},”字段“:{”id“:”https://openalex.org/fields/16“,”display_name“:”Chemistry“},”domain“:{”id“:”https://openalex.org/domains/3“,”display_name“:”物理科学“}}],”关键词“:[{”id“:”https://openalex.org/keywords/hybrid-density-functionals网站“,”“display_name”:“混合密度函数”,“score”:0.506566}],“concepts”:[{“id”:“https://openalex.org/C130188946,“wikidata”:https://www.wikidata.org/wiki/Q4391470“,”display_name“:”天然键轨道“,”level“:3,”score“:0.827584},{”id“:”https://openalex.org/C2777164566,“wikidata”:https://www.wikidata.org/wiki/Q419257“,”display_name“:”Carbene“,”level“:3,”score“:0.710521},{”id“:”https://openalex.org/C185592680,“wikidata”:https://www.wikidata.org/wiki/Q2329“,”display_name“:”Chemistry“,”level“:0,”score“:0.68982065},{”id“:”https://openalex.org/C201194858网址,“wikidata”:https://www.wikidata.org/wiki/Q898238“,”display_name“:”立体效果“,”level“:2,”score“:0.6641522},{”id“:”https://openalex.org/C152365726,“wikidata”:https://www.wikidata.org/wiki/Q1048589“,”display_name“:”密度泛函理论“,”level“:2,”score“:0.61235994},{”id“:”https://openalex.org/C8010536,“wikidata”:https://www.wikidata.org/wiki/Q160398“,”display_name“:”结晶学“,”level“:1,”score“:0.57350624},{”id“:”https://openalex.org/C178907741,“wikidata”:https://www.wikidata.org/wiki/Q745930“,”display_name“:”亲核细胞“,”level“:3,”score“:0.47439647},{”id“:”https://openalex.org/C53323650,“wikidata”:https://www.wikidata.org/wiki/Q1118362“,”display_name“:”质子亲和力“,”level“:4,”score“:0.4426671},{”id“:”https://openalex.org/C182306322,“wikidata”:https://www.wikidata.org/wiki/Q1779371“,”display_name“:”Order(exchange)“,”level“:2,”score“:0.4130556},{”id“:”https://openalex.org/C30095370网址,“wikidata”:https://www.wikidata.org/wiki/Q899488“,”display_name“:”质子化“,”level“:3,”score“:0.3972237},{”id“:”https://openalex.org/C71240020网址,“wikidata”:https://www.wikidata.org/wiki/Q186011“,”display_name“:”立体化学“,”level“:1,”score“:0.3970173},{”id“:”https://openalex.org/C147597530,“wikidata”:https://www.wikidata.org/wiki/Q369472“,”display_name“:”计算化学“,”level“:1,”score“:0.33476084},{”id“:”https://openalex.org/C145148216,“wikidata”:https://www.wikidata.org/wiki/Q36496“,”display_name“:”Ion“,”level“:2,”score“:0.30072096},{”id“:”https://openalex.org/C178790620,“wikidata”:https://www.wikidata.org/wiki/Q11351“,”display_name“:”有机化学“,”level“:1,”score“:0.0},{”id“:”https://openalex.org/C161790260,“wikidata”:https://www.wikidata.org/wiki/Q82264“,”display_name“:”Catalystis“,”level“:2,”score“:0.0},{”id“:”https://openalex.org/C55493867,“wikidata”:https://www.wikidata.org/wiki/Q7094“,”display_name“:”生物化学“,”level“:1,”score“:0.0},{”id“:”https://openalex.org/C10138342,“wikidata”:https://www.wikidata.org/wiki/Q43015“,”display_name“:”Finance“,”level“:1,”score“:0.0},{”id“:”https://openalex.org/C162324750,“wikidata”:https://www.wikidata.org/wiki/Q8134“,”display_name“:”Economics“,”level“:0,”score“:0.0}],”mesh“:[{”descriptor_ui“:”D001966“,”描述符名称“:”Bromine“,”qualifier_ui”:“Q000737”,“限定符名称”:“chemistry”,“is_major_topic”:true},{”描述符名称:true},{“描述符用户界面”:“D006851“,”描述符名称“:”盐酸“,”限定符_ui“:”Q000737“,”qualifier_name“:”化学“,”is_major_topic“:true},{“描述符_ui”:“D006858”,“描述符名称”:“氢氟酸”,“限定符_ui”:“Q000736”,“qualifier _name”:“chemistry”,“is_mayor_topical”:真},}“描述符_ ui”“:”D007454“,”描述符_name“”:“碘”,“:“Q000737”,“qualifier_name“:”chemistry“,”is_major_topic“:true},”描述符_ui“:”D007455“,”描述符_name”:“碘”,”限定符_ui”:“Q000737”,”qualifier _name“:”chemissary“,“is_mayor_topic:”true}“,”descriptor_ui ui“:”D011789“,”描述符名称“:”量子理论“,”限定符_ui“:”“,”qualifier_name“:null,”is_major_topic“:true},{”descriptor_ui”:“D001966”,“描述符名称”:“溴”,“限定符_ui”:“”,“qualifier _name”:null、“is_mayor_topical”:false}、{”描述符名称“:”氯“,”qualifier_ui{“descriptor_ui“:”D005740“,”descriptor_name“:”Gases“,”qualifier_ui”:“”,“qualifier _name”:null,“is_major_topic”:false},{“descriptor_ ui”:“D006851”,“descriptor _name”:“盐酸”,“qualifier _ui:”,“限定符_name”:null,”is_mayor _topic“:false},”{“descriptor_ui”:“D0068508”,“描述符_name”,“氢氟酸”,“quilifier _ ui“”:“,”限定符名称“:null,”is_major_topic“:false},{“描述符_用户界面”:“D007454”,“描述符名称”:“碘化物”,“限定符_用户界面“:”,“限制符名称”:null,“is_mayor_topical”:false},}“描述符_ui”:“D 007455”,“描述符名称”:“碘”,“qualifier_ui“:”,“限定符_ui”:“”,“限定符名称“:null,”is_major_topic“:false}],”locations_count“:2,”location“:[{”is_oa“:false,”landing_page_url“:”https://doi.org/10.1002/jcc.21972“,”pdf_url“:空,”源“:{”id“:”https://openalex.org/S21117631“,”display_name“:”计算化学杂志“,”issn_l“:”0192-8651“,”isn“:[”01928-8651“,”1096-987X“],”is_oa“:false,”is_in_doaj“:false,”host_organization“:”https://openalex.org/P4310320595“,”“host_organization_name”:“威利”,“host_organization_lineage”:[“https://openalex.org/P4310320595“],”host_organization_lineage_names“:[”Wiley“],”type“:”journal“},”license“:null,”version“:null,”is_accepted“:false,”is_published“:false},{”is_oa“:false,”landing_page_url“:”https://pubmed.ncbi.nlm.nih.gov/2241464“,”pdf_url“:空,”源“:{”id“:”https://openalex.org/S4306525036“,”display_name“:”PubMed“,”issn_l“:null,”issn“:null,”is_oa“:false,”is_ in_doaj“:false,”host_organization“:”https://openalex.org/I1299303238“,”“host_organization_name”:“美国国立卫生研究院”,“host_ordanization_lineage”:[“https://openalex.org/I1299303238“],”host_organization_lineage_names“:[”National Institutes of Health“],“type”:“repository”},“license”:null,“version”:null,“is_accepted”:false,“is_published”:false}],“best_oa_location”:nul,“sustainable_development_goals”:[{“display_name”:“负担得起的清洁能源”,“id”:”https://metadata.un.org/sdg/7“,”score“:0.65}],”grants“:[],”datasets“:[],”versions“:[】,”referenced_works_count“:92,”referrenced_works“:【”https://openalex.org/W1582265535","https://openalex.org/W1799236784","https://openalex.org/W1963543664","https://openalex.org/W1963688013","https://openalex.org/W1966346702","https://openalex.org/W1969285680","https://openalex.org/W1969628821","https://openalex.org/W1970714594","https://openalex.org/W1970915446","https://openalex.org/W1971590589","https://openalex.org/W1971856617","https://openalex.org/W1976719847","https://openalex.org/W1978536813","https://openalex.org/W1981451973","https://openalex.org/W1986815673","https://openalex.org/W1988077203","https://openalex.org/W1991552447","https://openalex.org/W1993480050","https://openalex.org/W1993787026","https://openalex.org/W1994382802","https://openalex.org/W2000779865","https://openalex.org/W2003301336","https://openalex.org/W2005784981","https://openalex.org/W2006758337","https://openalex.org/W2008996787","https://openalex.org/W2010157405","https://openalex.org/W2010695903","https://openalex.org/W2014767176","https://openalex.org/W2015269590","https://openalex.org/W2015723183","https://openalex.org/W2015927048","https://openalex.org/W2019254566","https://openalex.org/W2019473096","https://openalex.org/W2019786890","https://openalex.org/W2020580723","https://openalex.org/W2022830064","https://openalex.org/W2023271753","https://openalex.org/W2027949581","https://openalex.org/W2027994681","https://openalex.org/W2031856796","https://openalex.org/W2032003065","https://openalex.org/W2035311414","https://openalex.org/W2036593459","https://openalex.org/W2037105401","https://openalex.org/W2038109886","https://openalex.org/W2038767330","https://openalex.org/W2041638743","https://openalex.org/W2047157678","https://openalex.org/W2047212413","https://openalex.org/W2055752132","https://openalex.org/W2057399019","https://openalex.org/W2060587479","https://openalex.org/W2061179422","https://openalex.org/W2061636222","https://openalex.org/W2070309020","https://openalex.org/W2071365618","https://openalex.org/W2071796107","https://openalex.org/W2072923857","https://openalex.org/W2081471751","https://openalex.org/W2082883240","https://openalex.org/W2085056819","https://openalex.org/W2089636785","https://openalex.org/W2091169351","https://openalex.org/W2092684928","https://openalex.org/W2093942245","https://openalex.org/W2094797643","https://openalex.org/W2095176003","https://openalex.org/W2097595210","https://openalex.org/W2110628452","https://openalex.org/W2113353077","https://openalex.org/W2123148490","https://openalex.org/W2141331513","https://openalex.org/W2143981217","https://openalex.org/W2144166156","https://openalex.org/W2146317650","https://openalex.org/W2151086916","https://openalex.org/W2163274886","https://openalex.org/W2164099796","https://openalex.org/W2166643016","https://openalex.org/W2169179194","https://openalex.org/W2320888775","https://openalex.org/W2323148343","https://openalex.org/W2329778651","https://openalex.org/W2398806329","https://openalex.org/W2497676670","https://openalex.org/W2526063166","https://openalex.org/W2949387082","https://openalex.org/W2952053668","https://openalex.org/W2952487834","https://openalex.org/W3004493114","https://openalex.org/W3004938474","https://openalex.org/W4233962753“],”related_works“:[”https://openalex.org/W2038395842","https://openalex.org/W1983870233","https://openalex.org/W2235403585","https://openalex.org/W2082159676","https://openalex.org/W2050116848","https://openalex.org/W2005768119","https://openalex.org/W2119149067","https://openalex.org/W2026503359","https://openalex.org/W1596085946","https://openalex.org/W2093862249“],”ngrams_url“:”https://api.openalex.org/works/W2133662496/ngrams网站“,”“abstract_inverted_index”:{“abstract”:[0],“A”:[1],“systemial”:[2],“investigation”:[3],“on”:[4125232289],“the”:[5,17,28148170196204218223824248248259285292318325333463354360],“S”:[6171],“N”:[7172188198220],“2”:[8,66,84100104108113140173189199221262265268277282],“displacement”:[9],”“reactions”:[10],“of“:[11163203250291294328],“九”:[12],“卡宾”:[13],“自由基”:[14],“阴离子”:[15],“朝向”:[16],“底物”:[18],“CH”:[19,61,69,83139],“3”:[20,62,70],“Cl”:[21,63,74],“已经”:[22],“已经”:[23],“理论上”:[24],“携带”:[25],“输出”:[226364],“使用”:[27],“流行”“:[29],”密度“:[30],”函数“:[31,33],”理论“:[32],”BHandHLYP“:[34],”水平“:[35],”与“:[36,7182297336348],”不同“:[37],”基础“:[38],”集合“:[39],”6\u201031+G“:[40],”(d,“:[41,48],”p)/相对论“:[42],”有效“:[43],”核心“:[44],”势“:[45],”(RECP),“:[46],”6\u2010311++G“:[47],”p)/RECP,“:[49],”和“:[501133156238304312343],”aug\u2010cc\u2010pVTZ/RECP。“:[51],”“The”“:[52116186],”研究“:[53],”模型“:[54],”是“:[55119],”CX“:[56,78],”1“:[57,68,79152],”X“:[58,65,67,80153],”2\u2022\u2212“:[59,81154],”+“:[60,73],”\u2192“:[64],”C“:[71],”e\u2022“:[72],”\ u2212,“:[76,86,89,92,95,98102106110],”=“:[82],”\u2022\u2212“:[85,88,91,94,97101105109114],”瑞士法郎“:[87],”氯甲烷“:[90],”CHBr“:[93],”CHI“:[96],”CF“:[99],”CCl“:[103],”CBr“:[107],”CI“:[112],”。“:[115283],“main”:[117],“results”:[118],“proposed”:[120],“as”:[121],“following:”:[122],“(a)”:[123],“Based”:[124],“natural”:[126],“bond”:[127302],“orbital”:[128],“NBO”,“:[129],“penton”:[130],“affinity”:[131],“PA),”:[132],“电离”:[134],“energy”:[135205234],“(IE)”:[136],“分析”:[137242],“反应物”:[138],“应该”:[142],“是”:[143],“a“:[144],”最强“:[145],”碱“:[146],”中间“:[147],”阴离子\u2010containing“:[149],”物种“:[150],”(CX“:[151],”)“:[155241],”so“:%157],”more“:[158193],”有利“:[159],”亲核菌。“:[160],”(b)“:[161],”无论“:[162],”正面“:[164],”攻击“:[165252],”路径“:[166190],”或“:[167],”背面“:[168],”一,“:[169],”反应“:[174222335347],”开始“:[175],”在“:[176],”an“:[177],”相同“:[178],”预复合“:[179],”其“:[180],”编队“:[181],“否”:[183],“障碍”。“:[184],”(c)“:[185],”back\u2010S“:[187219],”is“:[191338],”much“:[192],”preferred“:[194],”than“:[195],”front\u2010S“:[197],”one“:[200229],”in“:[20125258],“terms”:[202],”gaps“:[206],”[\u0394“:[207],”E“:[208210237240296306],”12\u0394“:[209],”(背面)],“:[211],”立体“:[212],”需求“:[213],”NBO“:[214],”人口“:[215],”分析。“:[216],”因此,“:[217],”是“:[223],”讨论“:[224],”细节。“:[226],”On“:[227284],”hand“,”:[230287],”based“:[231],”barriers“:[235],”(\u0394“:[236],”\u0395“:[239295305],”we“:[204308321],”have“:[244309322],”strongly“:[245],”assigned“:[246],”that“:[247324345],“stabilization”:[249],”back“:[251],”transition“:[253],”“状态”:[254],“(b\u2010TSs)”:[255],“显示”:[256],“增加”:[257],“顺序:”:[260],“b\u2010TS\u2010CI“:[261],”<“:[263266269271273275278280],”b\u2010 TS\u2010 CBr“:[264],”b2\u2010TS \u2010CCl“:[267],”b-\u2010TCH“:[270],”b/u2010TS\ u2010CHBr“:[272],”b \u2010 TS \u2010 CHCl“:/274],”d\u2010TS\f“:276],”:[279],“b\u2010TS\u2010CH”:[281],“其他”:[286],“依赖”:[288],“讨论”:[290],“相关性”:[293],“影响”:[298],“因素”:[299],“(PA,”:[300],“IE,”:301],“顺序,”:303],“),“:[307],“探索”:[310],“如何”:[311],“到”:[3340359367],“什么”:[316],“范围”:[351],“less”:[326],“size”:[317],“substitution”:[39],“(\u03b1\u2010atom)”:[330],“required”:331],“for”:[332],“气体\u2010phase”:[334],“\u03b1\u2010nucleophile”:[37],“相关”:[399],“u03b1\u2010effect”:[342],”估计“:[344],”更强“:[350],”PA“:[351],”亲核“:[35.2],较大“:[361],“放热”:[362],“给定”:[365],“来自”:[65],“反应物”:[36.6],“产品。”:[368],“\u00a9”:[3659],“2012”:[370377],“威利”:[371],“期刊”,:[372],“股份有限公司”:[37.3],“J”:[384],“计算”:[355],“化学”,“:[376]},“引用_by_api_url”:“https://api.openalex.org/works?filter=引用:W2133662496“,”counts_by_year“:[{”year“:2019,”cited_by_count“:1},{”year“:2018,”cited_by_count”:1},{“year”:2017,”citecd_by_count“:1},”{“year”:2015,”citesd_by_count“:1}”,“{”年“:2014,”ciped_by_cunt“:2},日期:“2024-04-16T14:43:34.882133”,“创建日期”:“2016-06-24”}