Investigation of Theoretical Calculations of 2-(1-Phenylethylideneamino)guanidine Compound: NBO, NLO, HOMO-LUMO and MEP Analysis by DFT Method

Sibel Demi̇r Kanmazalp


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.


Guanidine, MEP, NBO, NLO, HOMO and LUMO

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