Date of Award
2005
Publication Type
Master Thesis
Degree Name
M.Sc.
Department
Chemistry and Biochemistry
Keywords
Chemistry, Biochemistry.
Rights
info:eu-repo/semantics/openAccess
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.
Abstract
Several computational investigations on the properties of S-nitrosothiols (RSNOs) and other interactions with the biochemically important Cu + ions are described. In Chapter 3, the ability of conventional electron correlation (MP2 and QCISD) and DFT (B3LYP and B3P86) methods to provide accurate and reliable structures and homolytic S--N BDEs, for a range of RSNOs is considered. With a suitable large basis set, i.e., 6-311+G(2df,p) or larger, the different methods generally give optimized structures in close agreement with each other; the B3LYP method consistently overestimates r(S--N). The trends observed are due in part to the fact that the RS--NO bond does not possess considerable double-bond character as previously suggested, but rather is a long single S--N bond. For BDEs, B3P86/6-311+G(2df,p) consistently gives best agreement with higher accuracy methods. For all RSNOs, QCISD significantly underestimates BDEs, Of the methods considered, B3P86/6-311+G(2df,p) is found to perform the best for obtaining optimized structures and homolytic S--N BDEs of S-nitrosothiols. (Abstract shortened by UMI.)Dept. of Chemistry and Biochemistry. Paper copy at Leddy Library: Theses & Major Papers - Basement, West Bldg. / Call Number: Thesis2004 .B32. Source: Masters Abstracts International, Volume: 44-01, page: 0350. Thesis (M.Sc.)--University of Windsor (Canada), 2005.
Recommended Citation
Baciu, Cristina, "Computational investigations on S-nitrosothiols." (2005). Electronic Theses and Dissertations. 1515.
https://scholar.uwindsor.ca/etd/1515