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vertical ionization energies of α-l-amino acids as a function of their conformation an ab initio study垂直电离能α-l-amino酸作为函数的构造一个从头开始学习.pdf

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vertical ionization energies of α-l-amino acids as a function of their conformation an ab initio study垂直电离能α-l-amino酸作为函数的构造一个从头开始学习

Int. J. Mol. Sci. 2004, 5, 301-332 International Journal of Molecular Sciences ISSN 1422-0067 © 2004 by MDPI /ijms/ Vertical Ionization Energies of α-L-Amino Acids as a Function of Their Conformation: an Ab Initio Study Dominique Dehareng* and Georges Dive Centre dIngéniérie des protéines, Institut de Chimie B6a, Sart Tilman, B4000, Liège, Belgium. Tel: (+32) 4 3663499, Fax: (+32) 4 3663364 * Author to whom correspondence should be addressed; E-mail: d.dehareng@ulg.ac.be Received: 24 September 2004 / Accepted: 9 November 2004 / Published: 30 November 2004 Abstract: Vertical ionization energies (IE) as a function of the conformation are determined at the quantum chemistry level for eighteen α-L-amino acids. Geometry optimization of the neutrals are performed within the Density Functional Theory (DFT) framework using the hybrid method B3LYP and the 6-31G**(5d) basis set. Few comparisons are made with wave-function-based ab initio correlated methods like MP2, QCISD or CCSD. For each amino acid, several conformations are considered that lie in the range 10-15 kJ/mol by reference to the more stable one. Their IE are calculated using the Outer-Valence-Greens-Functions (OVGF) method at the neutrals geometry. Few comparisons are made with MP2 and QCISD IE. It turns out that the OVGF results are satisfactory but an uncertainty relative to the most stable conforme