Vertical Ionization Energies of α-L-Amino Acids as a Function of Their Conformation: an Ab Initio Study

Vertical Ionization Energies of α-L-Amino Acids as a Function of Their Conformation: an Ab Initio Study

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...

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Bibliographic Details
Main Authors: Georges Dive, Dominique Dehareng
Format: Article
Language:English
Published: MDPI AG 2004-11-01
Series:International Journal of Molecular Sciences
Subjects:
vertical ionization energies
amino acids
ab initio calculations
Online Access:http://www.mdpi.com/1422-0067/5/11/301/

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http://www.mdpi.com/1422-0067/5/11/301/

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