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The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals

Holt, Asbjörn LU ; Karlström, Gunnar LU and Roos, Björn LU (2009) In International Journal of Quantum Chemistry 109(3). p.618-628
Abstract
The charge capacitance of metal containing complexes are studied. For molecules with multiple bonding between the metal atoms it is found that the charge capacitance is correlated to the maximum bond order, natural bond order, and to some extent the effective bond order. Furthermore the charge capacitance of some methylidene metal dihydride complexes are studied. These molecules have agostic interactions of varying strength, and it is concluded that this strength is very well reflected in the charge capacitances of the systems. In accordance with the definition of agostic interactions it is therefor concluded that the charge capacitance holds information about the strength of covalent interactions. The effect therefore on the agostic... (More)
The charge capacitance of metal containing complexes are studied. For molecules with multiple bonding between the metal atoms it is found that the charge capacitance is correlated to the maximum bond order, natural bond order, and to some extent the effective bond order. Furthermore the charge capacitance of some methylidene metal dihydride complexes are studied. These molecules have agostic interactions of varying strength, and it is concluded that this strength is very well reflected in the charge capacitances of the systems. In accordance with the definition of agostic interactions it is therefor concluded that the charge capacitance holds information about the strength of covalent interactions. The effect therefore on the agostic interactions upon substitution of one of the hydrogen atoms with fluorine in the methylidene metal complexes is studied, and found to reduce the agostic interactions. It is also demonstrated that there is an agostic interaction in an ArCrCrAr complex. The distance dependence of the charge capacitance is also discussed. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 618-628, 2009 (Less)
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
interaction, agostic, multiple bonding, chemical bond, Loprop, charge capacitance
in
International Journal of Quantum Chemistry
volume
109
issue
3
pages
618 - 628
publisher
John Wiley & Sons Inc.
external identifiers
  • wos:000262012700023
  • scopus:58149289841
ISSN
0020-7608
DOI
10.1002/qua.21828
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
a535d36b-145b-4860-aa7e-c3527c2a52d9 (old id 1313600)
date added to LUP
2016-04-01 12:22:00
date last changed
2021-09-01 05:25:51
@article{a535d36b-145b-4860-aa7e-c3527c2a52d9,
  abstract     = {The charge capacitance of metal containing complexes are studied. For molecules with multiple bonding between the metal atoms it is found that the charge capacitance is correlated to the maximum bond order, natural bond order, and to some extent the effective bond order. Furthermore the charge capacitance of some methylidene metal dihydride complexes are studied. These molecules have agostic interactions of varying strength, and it is concluded that this strength is very well reflected in the charge capacitances of the systems. In accordance with the definition of agostic interactions it is therefor concluded that the charge capacitance holds information about the strength of covalent interactions. The effect therefore on the agostic interactions upon substitution of one of the hydrogen atoms with fluorine in the methylidene metal complexes is studied, and found to reduce the agostic interactions. It is also demonstrated that there is an agostic interaction in an ArCrCrAr complex. The distance dependence of the charge capacitance is also discussed. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 618-628, 2009},
  author       = {Holt, Asbjörn and Karlström, Gunnar and Roos, Björn},
  issn         = {0020-7608},
  language     = {eng},
  number       = {3},
  pages        = {618--628},
  publisher    = {John Wiley & Sons Inc.},
  series       = {International Journal of Quantum Chemistry},
  title        = {The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals},
  url          = {http://dx.doi.org/10.1002/qua.21828},
  doi          = {10.1002/qua.21828},
  volume       = {109},
  year         = {2009},
}