National Changhua University of Education Institutional Repository : Item 987654321/10031

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NCUEIR > College of Science > Department of Chemistry > Periodical Articles > Item 987654321/10031

Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10031

Title:	Glycine Conformational Analysis
Authors:	Hu, Ching-Han;Shen, M.;Schaefer, H. F.
Contributors:	化學系
Date:	1993-04
Issue Date:	2012-05-03T06:15:44Z
Publisher:	American Chemical Society
Abstract:	Ab initio quantum mechanical methods, including the self-consistent field (SCF), single and double excitation configuration interaction (CISD), the single and double excitation coupled cluster (CCSD), and the single, double, and perturbative triple excitation coupled cluster [CCSD(T)] have been applied to five C, conformers and four of their C1 counterparts on the potential energy hypersurface of glycine. A large basis set TZ2P+f designated H(5s2pld/ 3s2pld) and C,N,O(lOs6p2dlf/5~3p2dlwf)as chosen to evaluate the importance of d functions on hydrogen and f functions on carbon, nitrogen, and oxygen. A very subtle feature of the glycine potential energy hypersurface is the out-of-plane bending of the C, structures I1 (to CI structure 111) and IV (to CI structure V). Conformer I is the global minimum at all levels of theory. Two of our results are different from previous ab initio predictions: structure II/III is lower in energy than structure IV/V at our highest level of theory, and should be identified as the second minimum. Secondly, although the CI structure V lies slightly below its C, counterpart IV at the DZP SCF and TZ2P SCF levels of theory, this ordering is reversed with the TZ2P+f SCF and DZP CISD methods.
Relation:	J. Am. Chem. Soc., 115(7): 2923-2929
Appears in Collections:	[Department of Chemistry] Periodical Articles

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