
Theoretical investigation of some O-nitrosyl carboxylate biologic molecules — A natural bond orbital study
Ruizhou ZHANG, Zhenguo LI, Xiaohong LI, Xianzhou ZHANG
Front. Chem. China ›› 2011, Vol. 6 ›› Issue (2) : 69-75.
Theoretical investigation of some O-nitrosyl carboxylate biologic molecules — A natural bond orbital study
Theoretical study of several O-nitrosyl carboxylate compounds have been performed using quantum computational ab initio RHF and density functional B3LYP and B3PW91 methods with 6-31G** basis set. Geometries obtained from DFT calculations were used to perform the natural bond orbital (NBO) analysis. It is noted that weakness in the O3-N2 bond is due to
natural bond orbital (NBO) / O-nitrosyl carboxylate compounds / second order delocalization energies / natural hybrid
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