{"id":"https://openalex.org/W2130005898","doi":"https://doi.org/10.1002/jcc.540150605","title":"Structures and stabilization energies of methyl anions with main group substituents from the first five periods","display_name":"Structures and stabilization energies of methyl anions with main group substituents from the first five periods","publication_year":1994,"publication_date":"1994-06-01","ids":{"openalex":"https://openalex.org/W2130005898","doi":"https://doi.org/10.1002/jcc.540150605","mag":"2130005898"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150605","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150605","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"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/A5087829626","display_name":"Ahmed M. El\u2010Nahas","orcid":"https://orcid.org/0000-0002-8547-7574"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ahmed M. El\u2010Nahas","raw_affiliation_strings":["Computer Chemistry Center, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestrasse 42, D-91054, Erlangen, Germany","Computer Chemistry Center, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen\u2010N\u00fcrnberg, Henkestrasse 42, D\u201091054, Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Computer Chemistry Center, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestrasse 42, D-91054, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Computer Chemistry Center, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen\u2010N\u00fcrnberg, Henkestrasse 42, D\u201091054, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109987002","display_name":"Paul von Ragu\u00e9 Schleyer","orcid":null},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Paul Von Ragu\u00e9 Schleyer","raw_affiliation_strings":["Computer Chemistry Center, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestrasse 42, D-91054, Erlangen, Germany","Computer Chemistry Center, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen\u2010N\u00fcrnberg, Henkestrasse 42, D\u201091054, Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Computer Chemistry Center, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestrasse 42, D-91054, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Computer Chemistry Center, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen\u2010N\u00fcrnberg, Henkestrasse 42, D\u201091054, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5109987002"],"corresponding_institution_ids":["https://openalex.org/I181369854"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.0849,"has_fulltext":false,"cited_by_count":44,"citation_normalized_percentile":{"value":0.91447258,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"15","issue":"6","first_page":"596","last_page":"626"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9998000264167786,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9997000098228455,"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/chemistry","display_name":"Chemistry","score":0.8633209466934204},{"id":"https://openalex.org/keywords/substituent","display_name":"Substituent","score":0.7201437950134277},{"id":"https://openalex.org/keywords/pseudopotential","display_name":"Pseudopotential","score":0.6342484951019287},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5770471096038818},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.5456938147544861},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.5339941382408142},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.46153223514556885},{"id":"https://openalex.org/keywords/group","display_name":"Group (periodic table)","score":0.44044482707977295},{"id":"https://openalex.org/keywords/methyl-group","display_name":"Methyl group","score":0.41237810254096985},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.374114066362381},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.35241463780403137},{"id":"https://openalex.org/keywords/medicinal-chemistry","display_name":"Medicinal chemistry","score":0.3334392309188843},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08932840824127197}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8633209466934204},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.7201437950134277},{"id":"https://openalex.org/C132378524","wikidata":"https://www.wikidata.org/wiki/Q769463","display_name":"Pseudopotential","level":2,"score":0.6342484951019287},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5770471096038818},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5456938147544861},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5339941382408142},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.46153223514556885},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.44044482707977295},{"id":"https://openalex.org/C2778565081","wikidata":"https://www.wikidata.org/wiki/Q4407","display_name":"Methyl group","level":3,"score":0.41237810254096985},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.374114066362381},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.35241463780403137},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.3334392309188843},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08932840824127197},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150605","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150605","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6899999976158142,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":94,"referenced_works":["https://openalex.org/W135867663","https://openalex.org/W150677383","https://openalex.org/W584461677","https://openalex.org/W603028549","https://openalex.org/W627914936","https://openalex.org/W644161138","https://openalex.org/W1964015823","https://openalex.org/W1965870213","https://openalex.org/W1966707936","https://openalex.org/W1966792574","https://openalex.org/W1968943197","https://openalex.org/W1975565350","https://openalex.org/W1978857818","https://openalex.org/W1979945615","https://openalex.org/W1981115583","https://openalex.org/W1984599229","https://openalex.org/W1990042728","https://openalex.org/W1992282104","https://openalex.org/W1993383767","https://openalex.org/W1994634720","https://openalex.org/W1996616150","https://openalex.org/W1999671199","https://openalex.org/W2000240980","https://openalex.org/W2001627328","https://openalex.org/W2002194503","https://openalex.org/W2003358242","https://openalex.org/W2009385314","https://openalex.org/W2011079470","https://openalex.org/W2011745320","https://openalex.org/W2014688064","https://openalex.org/W2017996309","https://openalex.org/W2022068581","https://openalex.org/W2023037821","https://openalex.org/W2024612447","https://openalex.org/W2024914152","https://openalex.org/W2025274054","https://openalex.org/W2029618976","https://openalex.org/W2029954080","https://openalex.org/W2030245392","https://openalex.org/W2031856796","https://openalex.org/W2033293378","https://openalex.org/W2036896703","https://openalex.org/W2038767330","https://openalex.org/W2039144247","https://openalex.org/W2042872564","https://openalex.org/W2044612086","https://openalex.org/W2044940178","https://openalex.org/W2048044665","https://openalex.org/W2048318774","https://openalex.org/W2048492054","https://openalex.org/W2050546408","https://openalex.org/W2058363175","https://openalex.org/W2059993261","https://openalex.org/W2060989530","https://openalex.org/W2061754901","https://openalex.org/W2063589866","https://openalex.org/W2063821593","https://openalex.org/W2065591703","https://openalex.org/W2067476494","https://openalex.org/W2073813840","https://openalex.org/W2079029207","https://openalex.org/W2081159460","https://openalex.org/W2084113742","https://openalex.org/W2085980720","https://openalex.org/W2090626528","https://openalex.org/W2092969761","https://openalex.org/W2093771392","https://openalex.org/W2094642658","https://openalex.org/W2106298831","https://openalex.org/W2108921478","https://openalex.org/W2124912387","https://openalex.org/W2126509509","https://openalex.org/W2131413357","https://openalex.org/W2142956143","https://openalex.org/W2147798444","https://openalex.org/W2162361379","https://openalex.org/W2164318957","https://openalex.org/W2218839374","https://openalex.org/W2290808835","https://openalex.org/W2330657239","https://openalex.org/W2396119049","https://openalex.org/W2943065479","https://openalex.org/W2949320582","https://openalex.org/W2949688894","https://openalex.org/W2949971630","https://openalex.org/W2951869189","https://openalex.org/W2952512834","https://openalex.org/W2953325363","https://openalex.org/W3004878082","https://openalex.org/W4243331376","https://openalex.org/W4245951834","https://openalex.org/W4254371698","https://openalex.org/W4285719527","https://openalex.org/W4300038661"],"related_works":["https://openalex.org/W2081690742","https://openalex.org/W1670470044","https://openalex.org/W2371733198","https://openalex.org/W2019396448","https://openalex.org/W830650080","https://openalex.org/W2124430337","https://openalex.org/W2218731122","https://openalex.org/W2067568645","https://openalex.org/W2048223319","https://openalex.org/W1994937264"],"abstract_inverted_index":{"Abstract":[0],"The":[1,180,246,274],"effects":[2,119,216],"of":[3,13,22,117,120,125,130,142,224,264,276],"substituents":[4,100,232,265],"(":[5,29,104,110,286],"X":[6,16,30,78,89,105,111,150,183,196,209,287],")":[7,321],"on":[8,74,134],"the":[9,75,82,102,121,126,131,140,156,218,222,237,281,284,301,322],"structures":[10,153],"and":[11,24,57,81,94,108,145,174,199,227,242,257,271,283,292,318],"stabilities":[12],"CH":[14,76,87,148,181,225],"2":[15,35,41,48,54,77,149,166,169,172,176,182,229,250,255,261,310,313,316,320],"\u2212":[17,79,151,184],"anions":[18,80,278],"for":[19,99,195,208,217,306],"groups":[20],"comprised":[21],"fourth\u2010":[23],"fifth\u2010period":[25],"main":[26,122],"group":[27,123,297,327],"elements":[28,124],"=":[31,106,112,197,210,288],"K,":[32],"CaH,":[33],"GaH":[34,171,315],",":[36,39,42,49,52,55,90,167,170,173,230,311,314,317],"GeH":[37,252],"3":[38,51,88,226,248,253,259],"AsH":[40],"SeH,":[43,291],"Br,":[44],"Rb,":[45],"SrH,":[46],"InH":[47,175,319],"SnH":[50,258],"SbH":[53],"TeH,":[56],"I)":[58],"have":[59,70],"been":[60,71],"investigated":[61],"by":[62,240,280,336],"ab":[63],"initio":[64],"pseudopotential":[65],"calculations.":[66],"Full":[67],"geometry":[68],"optimizations":[69],"carried":[72],"out":[73],"corresponding":[83],"neutral":[84],"parent":[85],"molecules,":[86],"at":[91],"HF/DZP":[92],"+":[93,96,189,191,192,201,203,205],"MP2/DZP":[95],"levels.":[97],"Results":[98],"from":[101],"second":[103],"Li\uf8ffF)":[107],"third":[109],"Na\uf8ffCl)":[113],"periods":[114],"provide":[115],"comparisons":[116],"substituent":[118,303],"first":[127],"four":[128],"rows":[129],"periodic":[132],"table":[133],"methyl":[135,234,277],"anions.":[136],"Frequency":[137],"calculations":[138],"characterize":[139],"nature":[141],"stationary":[143],"points":[144],"show":[146,213],"pyramidal":[147],"anion":[152],"to":[154],"be":[155],"most":[157],"stable":[158],"unless":[159],"\u03c0":[160,307],"acceptor":[161],"interactions":[162],"(e.g.,":[163],"with":[164,300,330],"BH":[165],"AlH":[168,312],"favor":[177],"planar":[178],"geometries.":[179],"stabilization":[185,239,267],"energies":[186,268],"[at":[187],"QCISD(T)/DZP":[188],"/MP2/DZP":[190],"ZPE":[193,206],"level":[194],"K\uf8ffI":[198],"QCISD(T)/6\u221231":[200],"G*/MP2/6\u221231":[202],"G*":[204],"level]":[207],"Li\uf8ffCl)":[211],"also":[212],"strong":[214],"\u03c0\u2010stabilizing":[215],"same":[219],"substituents.":[220],"With":[221],"exception":[223],"NH":[228],"all":[231],"stabilize":[233],"anions,":[235],"although":[236],"\u03c3":[238],"OH":[241],"F":[243],"is":[244],"small.":[245],"SiH":[247],"\uf8ffPH":[249],"\uf8ffSH\uf8ffCl,":[251],"\uf8ffAsH":[254],"\uf8ffSeH\uf8ffBr,":[256],"\uf8ffSbH":[260],"\uf8ffTeH\uf8ffI":[262],"sets":[263],"give":[266],"between":[269],"19":[270],"30":[272],"kcal/mol.":[273],"stability":[275,323],"substituted":[279],"halogens":[282],"chalcogens":[285],"OH,":[289],"SH,":[290],"TeH)":[293],"increases":[294],"down":[295,325],"a":[296,326],"in":[298,328],"accord":[299],"increasing":[302],"polarizability,":[304],"while":[305],"acceptors":[308],"(BH":[309],"decreases":[324],"line":[329],"their":[331],"\u03c0\u2010accepting":[332],"ability.":[333],"\u00a9":[334],"1994":[335],"John":[337],"Wiley":[338],"&":[339],"Sons,":[340],"Inc.":[341]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}