Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1050, Issue -, Pages 7-14Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2014.09.027
Keywords
Organotin; Density functional theory; Coupled cluster; Bond dissociation energies
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Funding
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Canada Foundation for Innovation (CFI)
- Atlantic Canada Opportunities Agency (ACOA)
- province of Newfoundland Labrador
- province of Nova Scotia
- province of New Brunswick
- Killam Trusts
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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. (C) 2014 Elsevier B.V. All rights reserved.
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