The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1313600
- author
- Holt, Asbjörn LU ; Karlström, Gunnar LU and Roos, Björn LU
- organization
- publishing date
- 2009
- 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
- 2023-01-03 07:31:03
@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}},
keywords = {{interaction; agostic; multiple bonding; chemical bond; Loprop; charge capacitance}},
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}},
}