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

Holt, AsbjörnLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH (author)

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

Karlström, GunnarLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-gka (author)
Roos, BjörnLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-bro (author)
BeräkningskemiEnheten för fysikalisk och teoretisk kemi (creator_code:org_t)

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.