The polarizability of organometallic bonds

2015
journal article
article
cris.lastimport.scopus2024-04-07T17:05:17Z
cris.lastimport.wos2024-04-09T22:59:42Z
dc.abstract.enThe distributed atomic polarizabilities enable the investigation of the coordination of organic ligands to transition metals giving new insight of some organometallic complexes used in catalytic processes. This approach is useful to appreciate the enormous changes occurring upon complexation to a metal, which is mainly responsible for the augmented reactivity of these species. The method we have developed allows calculating the polarizability of an atom in a molecule upon a partitioning of the electron density, for example using the Quantum Theory of Atoms in Molecules. The polarizabilities result from numerical differentiation of the atomic dipole moments with respect to the electric field. From the polarizability tensors, other useful quantities derive, for example a mathematically precise definition of bond polarizability. In terms of chemical reactivity, the distributed polarizabilities are complementary to the traditional analysis of the electrostatic potential, which informs only on susceptibility toward hard, charge-controlled chemical reactions. On the contrary, atomic polarizabilities enable addressing the sites more keen on soft, orbital-controlled reactions.pl
dc.affiliationWydział Chemii : Zakład Krystalochemii i Krystalofizykipl
dc.contributor.authorMacchi, Pieropl
dc.contributor.authorKrawczuk, Anna - 147389 pl
dc.date.accessioned2015-07-02T09:09:03Z
dc.date.available2015-07-02T09:09:03Z
dc.date.issued2015pl
dc.description.physical165-172pl
dc.description.volume1053pl
dc.identifier.doi10.1016/j.comptc.2014.09.032pl
dc.identifier.eissn2210-2728pl
dc.identifier.issn2210-271Xpl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/11170
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subtypeArticlepl
dc.titleThe polarizability of organometallic bondspl
dc.title.journalComputational and Theoretical Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
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