Özet:

In this study, quantum chemical calculations were calculated by using the intensity functional theory at the level B3LYP/6-31++G(d,p) to learn about the 3D geometry and electronic structure of the (E)-2-((fenilimino)methyl)fenol molecule. The optimized molecular structure turned around a single bond and found conformities with the scan of the total energy. The three-dimensional electrostatic potential maps of the most and least stable conformations were drawn out. The highest filled molecular orbital (HOMO) of these conformation structures, the lowest empty molecular orbital (LUMO) energies, the electronic and molecular characteristics were calculated. In addition, non-linear optical properties (NLOs) were studied.

Anahtar Kelimeler:

Özet:

In this work, quantum chemical calculations were computed in the base state using Density Functional Theory at the level of B3LYP/6-31++G(d,p) to obtain information about the 3D geometry and electronic structure of the (E)-2- ((phenylimino)methyl)phenol molecule. Conformations were found by scanning the total energy by rotating around the single bond of the optimized molecular structure. Three-dimensional electrostatic potential maps of the most and least stable conformation were deduced. These conformational structures have calculated the highest filled molecular orbital (HOMO), lowest empty molecular orbitals (LUMO) energies, electronic and molecular properties. In addition, nonlinear optical properties (NLO) were investigated.

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