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Theoretical Insights into the Nature of Nickel-Carbon Dioxide Interactions in Ni(PH3)2(eta2-CO2)
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SYSNO ASEP 0366966 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical Insights into the Nature of Nickel-Carbon Dioxide Interactions in Ni(PH3)2(eta2-CO2) Author(s) Kegl, T. (HU)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Kollar, L. (HU)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 45 (2011), s. 12463-12473Number of pages 11 s. Language eng - English Country US - United States Keywords carbon dioxide coordination to Ni ; analysis of bonding interactions ; density functional methods Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/0118 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000296685500005 DOI 10.1021/jp201140h Annotation The electronic structure of the complex was elucidated using Domain-averaged Fermi hole (DAFH), quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), charge decomposition analysis (CDA), and natural bond orbital (NBO) methods. The carbon dioxide ligand in the complex reveals an unexpected coordination behavior. Apart from the expected pi-donation interaction the C-O sigma bond takes also part in the electron donation. Moreover, the back-donation is slightly influenced by the phosphorus atom adjacent to the non-coordinated O of carbon dioxide as it transfers electron density directly to carbon. This unconventional way of back-donation may also explain the bent character of the Ni-C bond path. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2012
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