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| Home > Publications database > On Ethylene Polymerisation with Aluminium and Scandium Complexes: DFT and Post-HF Calculations > print |
| 001 | 41228 | ||
| 005 | 20180210142526.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1002/mats.200300007 |
| 024 | 7 | _ | |2 WOS |a WOS:000220056800003 |
| 037 | _ | _ | |a PreJuSER-41228 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Polymer Science |
| 100 | 1 | _ | |a Meier, R. |b 0 |u FZJ |0 P:(DE-Juel1)VDB1040 |
| 245 | _ | _ | |a On Ethylene Polymerisation with Aluminium and Scandium Complexes: DFT and Post-HF Calculations |
| 260 | _ | _ | |a Weinheim |b Wiley-VCH |c 2004 |
| 300 | _ | _ | |a 133 - 139 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Macromolecular Theory and Simulations |x 1022-1344 |0 8683 |y 2 |v 13 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a The performance of Density Functional Theory (DFT) methods in predicting ethylene polymerisation and/or oligomerisation activity in selected aluminium and scandium based complexes was studied using both DFT and post-Hartree-Fock CCSD(T) calculations. Whereas previous reports have drawn attention to the underestimation of the barrier for the beta-hydrogen termination process for a few aluminium based species, we found that the same holds for the corresponding scandium complexes. New, however, is the observation that apart from underestimating the energy barrier connected to beta-hydrogen termination, the insertion of ethylene is also several underestimated by the DFT methods applied compared to post-Hartree-Fock calculations up to the CCSD(T) level. |
| 536 | _ | _ | |a Chemie und Dynamik der Geo-Biosphäre |c U01 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK257 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a catalysts |
| 653 | 2 | 0 | |2 Author |a ethylene insertion |
| 653 | 2 | 0 | |2 Author |a olefin polymerization |
| 653 | 2 | 0 | |2 Author |a molecular modeling |
| 700 | 1 | _ | |a Koglin, E. |b 1 |u FZJ |0 P:(DE-Juel1)VDB793 |
| 773 | _ | _ | |a 10.1002/mats.200300007 |g Vol. 13, p. 133 - 139 |p 133 - 139 |q 13<133 - 139 |0 PERI:(DE-600)1475028-4 |t Macromolecular theory and simulations |v 13 |y 2004 |x 1022-1344 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1002/mats.200300007 |
| 909 | C | O | |o oai:juser.fz-juelich.de:41228 |p VDB |
| 913 | 1 | _ | |k U01 |v Chemie und Dynamik der Geo-Biosphäre |l Chemie und Dynamik der Geo-Biosphäre |b Environment (Umwelt) |0 G:(DE-Juel1)FUEK257 |x 0 |
| 914 | 1 | _ | |y 2004 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |k ICG-IV |l Agrosphäre |d 31.12.2006 |g ICG |0 I:(DE-Juel1)VDB50 |x 0 |
| 970 | _ | _ | |a VDB:(DE-Juel1)56593 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)IBG-3-20101118 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)IBG-3-20101118 |
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