{"id":"https://openalex.org/W2042925035","doi":"https://doi.org/10.1021/jp952774l","title":"How Does Fe+ Activate C\u2212C and C\u2212H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory","display_name":"How Does Fe+ Activate C\u2212C and C\u2212H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W2042925035","doi":"https://doi.org/10.1021/jp952774l","mag":"2042925035"},"language":"en","primary_location":{"id":"doi:10.1021/jp952774l","doi":"https://doi.org/10.1021/jp952774l","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp952774l","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"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","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2042925035"],"child_works_count":0,"type":"article","is_traditional":true,"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/A5068099743","display_name":"Max C. Holthausen","orcid":"https://orcid.org/0000-0001-7283-8329","observed_orcids":["https://orcid.org/0000-0001-7283-8329"]},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Max C. Holthausen","raw_affiliation_strings":["Institut f\u00fcr Organische Chemie der Technischen Universit\u00e4t Berlin, Strasse des 17, Juni 135, D-10623 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Technischen Universit\u00e4t Berlin, Strasse des 17, Juni 135, D-10623 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Andreas Fiedler","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Fiedler","raw_affiliation_strings":["Institut f\u00fcr Organische Chemie der Technischen Universit\u00e4t Berlin, Strasse des 17, Juni 135, D-10623 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Technischen Universit\u00e4t Berlin, Strasse des 17, Juni 135, D-10623 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059088310","display_name":"Helmut Schwarz","orcid":"https://orcid.org/0000-0002-3369-7997","observed_orcids":["https://orcid.org/0000-0002-3369-7997"]},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Helmut Schwarz","raw_affiliation_strings":["Institut f\u00fcr Organische Chemie der Technischen Universit\u00e4t Berlin, Strasse des 17, Juni 135, D-10623 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Technischen Universit\u00e4t Berlin, Strasse des 17, Juni 135, D-10623 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050918727","display_name":"Wolfram Koch","orcid":"https://orcid.org/0000-0002-2399-8358","observed_orcids":["https://orcid.org/0000-0002-2399-8358"]},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Wolfram Koch","raw_affiliation_strings":["Institut f\u00fcr Organische Chemie der Technischen Universit\u00e4t Berlin, Strasse des 17, Juni 135, D-10623 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Technischen Universit\u00e4t Berlin, Strasse des 17, Juni 135, D-10623 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4577782"],"apc_list":null,"apc_paid":null,"fwci":12.2282,"has_fulltext":false,"cited_by_count":166,"citation_normalized_percentile":{"value":0.99553913,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":98},"biblio":{"volume":"100","issue":"15","first_page":"6236","last_page":"6242"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10092","display_name":"Organometallic Complex Synthesis and Catalysis","score":0.6937999725341797,"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/T10092","display_name":"Organometallic Complex Synthesis and Catalysis","score":0.6937999725341797,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.23549999296665192,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.01489999983459711,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ethane","display_name":"ethane","score":0.9490000009536743},{"id":"https://openalex.org/keywords/c-c-bond-cleavage","display_name":"C\u2013C bond cleavage","score":0.8830000162124634},{"id":"https://openalex.org/keywords/c-h-activation","display_name":"C\u2013H activation","score":0.9929999709129333},{"id":"https://openalex.org/keywords/alkane-activation","display_name":"alkane activation","score":0.6859999895095825},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.8080000281333923},{"id":"https://openalex.org/keywords/1-3-h-shift","display_name":"1,3-H shift","score":0.7549999952316284},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.6859999895095825},{"id":"https://openalex.org/keywords/b3lyp","display_name":"B3LYP","score":0.7400000095367432}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9144840836524963},{"id":"https://openalex.org/C2681867","wikidata":"https://www.wikidata.org/wiki/Q690935","display_name":"Saddle point","level":2,"score":0.7431716918945312},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6852083206176758},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.5816024541854858},{"id":"https://openalex.org/C57476982","wikidata":"https://www.wikidata.org/wiki/Q582857","display_name":"Transition state theory","level":4,"score":0.5563607215881348},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.519730806350708},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.46311843395233154},{"id":"https://openalex.org/C2778597550","wikidata":"https://www.wikidata.org/wiki/Q151313","display_name":"Ethylene","level":3,"score":0.44371435046195984},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.41284313797950745},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3439379930496216},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.27415475249290466},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.1797039806842804},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.14554262161254883},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.1339455246925354},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08493521809577942},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp952774l","doi":"https://doi.org/10.1021/jp952774l","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp952774l","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"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","raw_type":"journal-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":48,"referenced_works":["https://openalex.org/W623435971","https://openalex.org/W1965690040","https://openalex.org/W1967657047","https://openalex.org/W1970828105","https://openalex.org/W1971303992","https://openalex.org/W1972075267","https://openalex.org/W1973135414","https://openalex.org/W1974182573","https://openalex.org/W1982077174","https://openalex.org/W1982356449","https://openalex.org/W1993348676","https://openalex.org/W1999169267","https://openalex.org/W1999233351","https://openalex.org/W2005156316","https://openalex.org/W2015516088","https://openalex.org/W2017960523","https://openalex.org/W2019537106","https://openalex.org/W2020798860","https://openalex.org/W2023271753","https://openalex.org/W2026332647","https://openalex.org/W2034480382","https://openalex.org/W2038533471","https://openalex.org/W2038767330","https://openalex.org/W2040454903","https://openalex.org/W2041422637","https://openalex.org/W2043261467","https://openalex.org/W2045304941","https://openalex.org/W2049038414","https://openalex.org/W2064244958","https://openalex.org/W2066561858","https://openalex.org/W2073698065","https://openalex.org/W2075903941","https://openalex.org/W2077390587","https://openalex.org/W2086957099","https://openalex.org/W2089759714","https://openalex.org/W2108155818","https://openalex.org/W2143981217","https://openalex.org/W2148284063","https://openalex.org/W2166926724","https://openalex.org/W2331727781","https://openalex.org/W2570510774","https://openalex.org/W2604756279","https://openalex.org/W2949694966","https://openalex.org/W2951672535","https://openalex.org/W3004604759","https://openalex.org/W3011866573","https://openalex.org/W4230870696","https://openalex.org/W4251747302"],"related_works":["https://openalex.org/W2072970745","https://openalex.org/W2384588693","https://openalex.org/W1988647420","https://openalex.org/W1998429912","https://openalex.org/W2136912124","https://openalex.org/W2493184817","https://openalex.org/W2547685461","https://openalex.org/W2085654058","https://openalex.org/W2097132534","https://openalex.org/W2009535585"],"abstract_inverted_index":{"The":[0,53,186,212],"potential":[1],"energy":[2],"surface":[3],"(PES)":[4],"corresponding":[5,164],"to":[6,74,140,145,165],"the":[7,10,20,37,75,84,88,93,101,110,113,116,129,134,156,196,229,238,249,252],"reaction":[8,159,244],"of":[9,19,22,55,70,87,100,115,204,241,251],"iron":[11,117],"cation":[12,118],"with":[13,47,201,207,222],"ethane,":[14],"which":[15,132],"represents":[16],"a":[17,106,120,146,166,171,180,191,202,232],"prototype":[18],"activation":[21,98,137,158],"C\u2212C":[23,94,121,135],"and":[24,82,95,122,153,210,226,234],"C\u2212H":[25,96,123,157,197],"bonds":[26],"in":[27,133,170,220,264],"alkanes":[28],"by":[29,105,216],"transition":[30,162,266],"metal":[31,267],"cations,":[32],"has":[33,59,182],"been":[34,60,183],"investigated":[35],"employing":[36],"recently":[38],"suggested":[39],"hybrid":[40],"density":[41],"functional":[42],"theory/Hartree\u2212Fock":[43],"method":[44],"(B3LYP)":[45],"combined":[46],"reasonably":[48],"large":[49],"one-particle":[50],"basis":[51],"sets.":[52],"performance":[54],"this":[56,242],"computational":[57],"approach":[58,254],"calibrated":[61],"against":[62,83],"experimentally":[63],"known":[64],"Fe":[65,149,205],"+":[66,80,152,206],"\u2212R":[67],"binding":[68],"energies":[69,86],"fragments":[71],"R":[72],"relevant":[73],"[Fe,C":[76],"2,H":[77],"6":[78],"]":[79],"PES":[81,102],"relative":[85],"possible":[89],"exit":[90],"channels.":[91],"Both":[92],"bond":[97,136],"branches":[99],"are":[103,128],"characterized":[104],"low":[107],"barrier":[108],"for":[109,228,255],"first":[111,230],"step,":[112],"insertion":[114],"into":[119],"bond,":[124],"respectively.":[125],"Rate":[126],"determining":[127],"second":[130],"steps":[131],"branch":[138],"corresponds":[139],"an":[141],"[1,3]-H":[142],"shift":[143,168],"leading":[144],"complex":[147,203,258],"between":[148],"CH":[150],"2":[151],"methane.":[154],"Along":[155],"coordinate,":[160],"no":[161],"state":[163],"\u03b2-hydrogen":[167],"resulting":[169],"dihydrido":[172],"species":[173,199],"could":[174],"be":[175],"located,":[176],"even":[177,257],"though":[178],"such":[179,261],"step":[181,188],"often":[184],"postulated.":[185],"decisive":[187],"is":[189,219],"rather":[190],"concerted":[192],"saddle":[193],"point":[194],"connecting":[195],"inserted":[198],"directly":[200],"molecular":[208],"hydrogen":[209],"ethylene.":[211],"mechanistic":[213,239],"scenario":[214],"provided":[215],"our":[217],"calculations":[218],"concert":[221],"all":[223],"experimental":[224],"information":[225],"allows":[227],"time":[231],"detailed":[233],"consistent":[235],"view":[236],"on":[237],"details":[240],"import":[243],"sequence.":[245],"It":[246],"further":[247],"demonstrates":[248],"usefulness":[250],"B3LYP":[253],"describing":[256],"electronic":[259],"situations":[260],"as":[262],"present":[263],"open-shell":[265],"compounds.":[268]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":6},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":5}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}