Journal
E-JOURNAL OF CHEMISTRY
Volume 9, Issue 3, Pages 1244-1250Publisher
HINDAWI PUBLISHING CORPORATION
DOI: 10.1155/2012/295846
Keywords
DFT calculations; Glycylglycine-Zn2+; Enthalpy; HOMO; LUMO
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Energies and structures of six different isomers resulted of complex between glycylglycine dipeptide and zinc cation were calculated at the BLYP and B3LYP levels of theory with 6-311G** and 6-311++G** basis sets. The energies of the glycylglycine-Zn2+ different complexes at the BLYP/6-311++G** obtained more stable than another methods. In this method, the most stable complex was zinc cation bound to the two oxygen sites of the glycylglycine zwitterion and acted as a bidentate ligand. The vibrational frequencies, thermodynamic and electronic properties, HOMO, LUMO, and energy gap for the most stable isomer in different solvents were calculated at the BLYP/6-311++G** level of theory.
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