{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,21]],"date-time":"2025-09-21T17:49:59Z","timestamp":1758476999195},"reference-count":64,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2012,1,26]]},"DOI":"10.1021\/jp209451p","type":"journal-article","created":{"date-parts":[[2011,12,22]],"date-time":"2011-12-22T17:52:32Z","timestamp":1324576352000},"page":"1077-1085","source":"Crossref","is-referenced-by-count":10,"title":["Theoretical Evaluation of Ethylene Insertion into Chromium Alkyl Bonds of Cp\u2013Donor-Based Olefin Polymerization Catalysts"],"prefix":"10.1021","volume":"116","author":[{"given":"Rong","family":"Xu","sequence":"first","affiliation":[{"name":"Physikalisch-Chemisches Institut der Universit\u00e4t Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"G\u00fcnter","family":"Klatt","sequence":"additional","affiliation":[{"name":"Physikalisch-Chemisches Institut der Universit\u00e4t Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Markus","family":"Enders","sequence":"additional","affiliation":[{"name":"Anorganisch-Chemisches Institut der Universit\u00e4t Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Horst","family":"K\u00f6ppel","sequence":"additional","affiliation":[{"name":"Physikalisch-Chemisches Institut der Universit\u00e4t Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2012,1,13]]},"reference":[{"key":"ref1\/cit1a","unstructured":"aHogan, J. P.; Banks, R. L.(Phillips Petroleum Co.) Belgian Patent 530,617, 1955; U.S. Patent 2,825,721, 1958."},{"key":"ref1\/cit1b","doi-asserted-by":"crossref","first-page":"2637","DOI":"10.1002\/pol.1970.150080929","volume":"8","author":"Hogan J. P.","year":"1970","journal-title":"J. Polym. Sci., Part A: Polym. Chem."},{"key":"ref1\/cit1c","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1021\/cr040083s","volume":"105","author":"Groppo E.","year":"2005","journal-title":"Chem. Rev."},{"key":"ref2\/cit2a","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1002\/(SICI)1099-0682(199801)1998:1<15::AID-EJIC15>3.0.CO;2-M","author":"Theopold K. H.","year":"1998","journal-title":"Eur. J. Inorg. Chem."},{"key":"ref2\/cit2b","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1021\/ar00176a005","volume":"23","author":"Theopold K. H.","year":"1990","journal-title":"Acc. Chem. Res."},{"key":"ref2\/cit2c","doi-asserted-by":"crossref","first-page":"428","DOI":"10.1002\/(SICI)1521-3773(19990215)38:4<428::AID-ANIE428>3.0.CO;2-3","volume":"38","author":"Britovsek G. J. P.","year":"1999","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref2\/cit2d","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1021\/cr980461r","volume":"1","author":"Gibson V. C.","year":"2003","journal-title":"Chem. Rev."},{"key":"ref2\/cit2e","doi-asserted-by":"crossref","first-page":"11037","DOI":"10.1021\/ja0518171","volume":"127","author":"Jones D. J.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref2\/cit2f","doi-asserted-by":"crossref","first-page":"3201","DOI":"10.1021\/om0701423","volume":"26","author":"Vidyaratne I.","year":"2007","journal-title":"Organometallics"},{"key":"ref2\/cit2g","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1007\/BF00296160","volume":"33","author":"Coles M. P.","year":"1994","journal-title":"Polym. Bull."},{"key":"ref2\/cit2h","doi-asserted-by":"crossref","first-page":"78","DOI":"10.1016\/S0022-328X(99)00452-0","volume":"591","author":"Coles M. P.","year":"1999","journal-title":"J. Organomet. Chem."},{"key":"ref2\/cit2i","doi-asserted-by":"crossref","first-page":"4541","DOI":"10.1021\/om9806545","volume":"17","author":"Kim W.-K.","year":"1998","journal-title":"Organometallics"},{"key":"ref2\/cit2j","doi-asserted-by":"crossref","first-page":"827","DOI":"10.1039\/a900118b","author":"Gibson V. C.","year":"1999","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"ref2\/cit2k","doi-asserted-by":"crossref","first-page":"1969","DOI":"10.1039\/b002631j","author":"Gibson V. C.","year":"2000","journal-title":"Dalton Trans."},{"key":"ref2\/cit2l","doi-asserted-by":"crossref","first-page":"1895","DOI":"10.1002\/1099-0682(200107)2001:7<1895::AID-EJIC1895>3.0.CO;2-S","author":"Gibson V. C.","year":"2001","journal-title":"Eur. J. Inorg. Chem."},{"key":"ref2\/cit2m","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1021\/om010857k","volume":"21","author":"McAdams L. A.","year":"2002","journal-title":"Organometallics"},{"key":"ref2\/cit2n","doi-asserted-by":"crossref","first-page":"1927","DOI":"10.1039\/b005842o","author":"K\u00f6hn R. D.","year":"2000","journal-title":"Chem. Commun."},{"key":"ref2\/cit2o","doi-asserted-by":"crossref","first-page":"4337","DOI":"10.1002\/1521-3773(20001201)39:23<4337::AID-ANIE4337>3.0.CO;2-4","volume":"39","author":"K\u00f6hn R. D.","year":"2000","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref2\/cit2p","doi-asserted-by":"crossref","first-page":"226","DOI":"10.1016\/S0022-328X(01)01411-5","volume":"648","author":"Ikeda H.","year":"2002","journal-title":"J. Organomet. Chem."},{"key":"ref2\/cit2q","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1021\/om020561u","volume":"22","author":"Esteruelas M. A.","year":"2003","journal-title":"Organometallics"},{"key":"ref2\/cit2r","doi-asserted-by":"crossref","first-page":"4375","DOI":"10.1021\/ma035554b","volume":"37","author":"Small B. L.","year":"2004","journal-title":"Macromolecules"},{"key":"ref2\/cit2s","doi-asserted-by":"crossref","first-page":"3346","DOI":"10.1021\/om2002359","volume":"30","author":"Albahily K.","year":"2011","journal-title":"Organometallics"},{"key":"ref2\/cit2t","doi-asserted-by":"crossref","first-page":"2401","DOI":"10.1021\/om801196d","volume":"28","author":"Kirillov E.","year":"2009","journal-title":"Organometallics"},{"key":"ref2\/cit2u","doi-asserted-by":"crossref","first-page":"2236","DOI":"10.1021\/ja0671363","volume":"129","author":"Xu T.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref3\/cit3a","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1021\/ja00003a024","volume":"113","author":"Thomas B. J.","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"ref3\/cit3b","doi-asserted-by":"crossref","first-page":"738","DOI":"10.1021\/om00002a023","volume":"14","author":"Bhandari G.","year":"1995","journal-title":"Organometallics"},{"key":"ref3\/cit3c","doi-asserted-by":"crossref","first-page":"5284","DOI":"10.1021\/om960774h","volume":"15","author":"Liang Y.","year":"1996","journal-title":"Organometallics"},{"key":"ref3\/cit3d","doi-asserted-by":"crossref","first-page":"5473","DOI":"10.1021\/om960697q","volume":"15","author":"White P. A.","year":"1996","journal-title":"Organometallics"},{"key":"ref3\/cit3e","first-page":"26","volume":"27","author":"Theopold K. H.","year":"1997","journal-title":"CHEMTECH"},{"key":"ref3\/cit3f","doi-asserted-by":"crossref","first-page":"1511","DOI":"10.1021\/om961044c","volume":"16","author":"Emrich R.","year":"1997","journal-title":"Organometallics"},{"key":"ref3\/cit3g","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1021\/om990643r","volume":"19","author":"D\u00f6hring A.","year":"2000","journal-title":"Organometallics"},{"key":"ref3\/cit3h","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1021\/om9906666","volume":"19","author":"Jensen V. R.","year":"2000","journal-title":"Organometallics"},{"key":"ref3\/cit3i","doi-asserted-by":"crossref","first-page":"5005","DOI":"10.1021\/om010753+","volume":"20","author":"Enders M.","year":"2001","journal-title":"Organometallics"},{"key":"ref3\/cit3j","doi-asserted-by":"crossref","first-page":"4608","DOI":"10.1021\/om049675r","volume":"23","author":"Ganesan M.","year":"2004","journal-title":"Organometallics"},{"key":"ref3\/cit3k","doi-asserted-by":"crossref","first-page":"5681","DOI":"10.1021\/om049731o","volume":"23","author":"Zhang H.","year":"2004","journal-title":"Organometallics"},{"key":"ref3\/cit3l","doi-asserted-by":"crossref","first-page":"3232","DOI":"10.1021\/om800145z","volume":"27","author":"Randoll S.","year":"2008","journal-title":"Organometallics"},{"key":"ref3\/cit3m","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1021\/om1005935","volume":"30","author":"Zhang L.","year":"2011","journal-title":"Organometallics"},{"key":"ref3\/cit3n","doi-asserted-by":"crossref","first-page":"1806","DOI":"10.1002\/1521-3935(20010601)202:9<1806::AID-MACP1806>3.0.CO;2-A","volume":"202","author":"Ikeda H.","year":"2001","journal-title":"Macromol. Chem. Phys."},{"key":"ref4\/cit4a","doi-asserted-by":"crossref","first-page":"937","DOI":"10.2174\/138527206777435508","volume":"10","author":"Enders M.","year":"2006","journal-title":"Curr. Org. Chem."},{"key":"ref4\/cit4b","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1002\/masy.200690065","volume":"236","author":"Enders M.","year":"2006","journal-title":"Macromol. Symp."},{"key":"ref4\/cit4c","doi-asserted-by":"crossref","first-page":"3832","DOI":"10.1021\/om030694v","volume":"23","author":"Enders M.","year":"2004","journal-title":"Organometallics"},{"key":"ref4\/cit4d","doi-asserted-by":"crossref","first-page":"1560","DOI":"10.1002\/zaac.200900100","volume":"635","author":"Schuhen K.","year":"2009","journal-title":"Z. Anorg. Allg. Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"2234","DOI":"10.1021\/om010146m","volume":"20","author":"D\u00f6hring A.","year":"2001","journal-title":"Organometallics"},{"key":"ref6\/cit6","volume-title":"Gaussian 03","author":"Frisch M. J.","year":"2004"},{"key":"ref7\/cit7a","doi-asserted-by":"crossref","first-page":"13139","DOI":"10.1021\/jp807676n","volume":"112","author":"Xu R.","year":"2008","journal-title":"J.Phys. Chem. A"},{"key":"ref7\/cit7b","doi-asserted-by":"crossref","first-page":"3289","DOI":"10.1021\/ic902276a","volume":"49","author":"Xu R.","year":"2010","journal-title":"Inorg. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/0009-2614(77)80574-5","volume":"49","author":"Halgren T. A.","year":"1977","journal-title":"Chem. Phys. Lett."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1002\/ijch.199300051","volume":"33","author":"Peng C.","year":"1993","journal-title":"Isr. J. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"5555","DOI":"10.1039\/a907723e","volume":"1","author":"Harvey J. N.","year":"1999","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref11\/cit11a","doi-asserted-by":"crossref","first-page":"7907","DOI":"10.1063\/1.1405120","volume":"115","author":"Schork R.","year":"2001","journal-title":"J. Phys. Chem."},{"key":"ref11\/cit11b","doi-asserted-by":"crossref","first-page":"2321","DOI":"10.1021\/jp003784b","volume":"105","author":"Mahapatra S.","year":"2001","journal-title":"J. Phys. Chem."},{"key":"ref11\/cit11c","doi-asserted-by":"crossref","first-page":"390","DOI":"10.1016\/S0009-2614(02)00869-2","volume":"360","author":"Somers M. F.","year":"2002","journal-title":"Chem. Phys. Lett."},{"key":"ref11\/cit11d","volume-title":"Theory and application of quantum molecular dynamics","author":"Zhang J. Z.","year":"1999"},{"key":"ref12\/cit12a","doi-asserted-by":"crossref","first-page":"4351","DOI":"10.1063\/1.456646","volume":"90","author":"Neuhauser D.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref12\/cit12b","doi-asserted-by":"crossref","first-page":"7615","DOI":"10.1063\/1.462414","volume":"96","author":"Vib\u00f3k \u00c1.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref12\/cit12c","doi-asserted-by":"crossref","first-page":"8712","DOI":"10.1021\/j100201a012","volume":"96","author":"Vib\u00f3k \u00c1.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref12\/cit12d","doi-asserted-by":"crossref","first-page":"1409","DOI":"10.1063\/1.472003","volume":"105","author":"Riss U.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref13\/cit13a","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1090\/qam\/42792","volume":"9","author":"Arnoldi W.","year":"1951","journal-title":"Q. Appl. Math."},{"key":"ref13\/cit13b","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/0024-3795(80)90169-X","volume":"24","author":"Saad Y.","year":"1980","journal-title":"Lin. Alg. Appl."},{"key":"ref14\/cit14","unstructured":"Sieb, D.; Enders, M., to be submitted."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"4852","DOI":"10.1021\/om010525f","volume":"20","author":"Jensen V. R.","year":"2001","journal-title":"Organometallics"},{"key":"ref16\/cit16a","doi-asserted-by":"crossref","first-page":"8933","DOI":"10.1002\/ange.201003918","volume":"122","author":"Mark S.","year":"2010","journal-title":"Angew. Chem."},{"key":"ref16\/cit16a1","doi-asserted-by":"crossref","unstructured":"Angew. Chem., Int. Ed. 2010, 49, 8751.","DOI":"10.1002\/anie.201090153"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"2006","DOI":"10.1002\/anie.200703310","volume":"47","author":"Amin S. B.","year":"2008","journal-title":"Angew. Chem., Int. Ed."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp209451p","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,14]],"date-time":"2023-04-14T07:46:18Z","timestamp":1681458378000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp209451p"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,1,13]]},"references-count":64,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2012,1,26]]}},"alternative-id":["10.1021\/jp209451p"],"URL":"https:\/\/doi.org\/10.1021\/jp209451p","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,1,13]]}}}