Reference : Vertical ionization energies of alpha-L-amino acids as a function of their conformati...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/2268/3534
Vertical ionization energies of alpha-L-amino acids as a function of their conformation: an ab initio study
English
Dehareng, Dominique mailto [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Dive, Georges mailto [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
2004
International Journal of Molecular Sciences
Molecular Diversity Preservation International
5
11-12, NOV-DEC
301-332
Yes (verified by ORBi)
International
1422-0067
Basel
[en] vertical ionization energies ; amino acids ; ab initio calculations
[en] Vertical ionization energies (IE) as a function of the conformation are determined at the quantum chemistry level for eighteen alpha-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-Green's-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 conformer at the B3LYP level persists. Moreover, the value of the IE can largely depend on the conformation due to the fact that the ionized molecular orbitals (MO) can change a lot as a function of the nuclear structure.
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/3534

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