Investigation of Theoretical Calculations of 2-(1-Phenylethylideneamino)guanidine Compound: NBO, NLO, HOMO-LUMO and MEP Analysis by DFT Method
In this study exhibits the characterization of 2-(1-Phenylethylideneamino)guanidine compound has been investigated using quantum chemical calculations. The molecular geometry of 2-(1-Phenylethylideneamino)guanidine in the ground state is optimized by using DFT method with 6-311G+(d,p) basis set. The natural bond orbital and Mulliken atomic charge distribution analysis confirm intramolecular charge transfers and intramolecular interactions. The Frontier molecular orbitals are drawn, and the related global quantities: electronic chemical potential, electrophilicity index, HOMO and LUMO energy eigenvalues are calculated and discussed at B3LYP/6-311+G(d,p) level of theory. Further, molecular electrostatic potential contour map (MEP) is simulated and nonlinear optical properties (NLO) has been calculated at the same level of the theory.
© 2011 Karaelmas Fen ve Mühendislik Dergisi