Organotin bond dissociation energies: An interesting challenge for contemporary computational methods.

Autor:	Adams, Matt R., Bushnell, Eric A.C., Bruce Grindley, T., Boyd, Russell J.
Předmět:	ORGANOTIN compounds CHEMICAL bonds DISSOCIATION (Chemistry) COMPUTATIONAL chemistry QUANTUM chemistry
Zdroj:	Computational & Theoretical Chemistry; Dec2014, Vol. 1050, p7-14, 8p
Abstrakt:	Organotin compounds are very important in material design as well as in biomedical and biochemical applications. However, little is known about their BDEs experimentally or computationally. Thus, a variety of common quantum chemical methods in combination with several approaches to treating relativistic effects of the tin core electrons were used to calculate the BDEs of organotin compounds. Our results show that the BDEs are very sensitive to the choice of the computational method and to the treatment of relativistic effects. [ABSTRACT FROM AUTHOR]
Databáze:	Supplemental Index
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