DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRİDYL) AMİNOMETHYLİDENE]-2(1H)-NAPHTALENONE

Author:

TOY MEHMET1,TANAK HASAN2

Affiliation:

1. Faculty of Education, Department of Science Education, Amasya University, Amasya, Turkey

2. Department of Physics, Faculty of Arts and Sciences, Amasya University, Amasya, Turkey

Abstract

Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the title compound 1-[N-(2-pyridyl)aminomethylidene}-2(1H)-Naphtalenone. The energetic behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole μ, the polarizability α and the first hyperpolarizability β were computed using the density functional B3LYP and CAM-B3LYP methods with the 6-311++G(d,p) basis set. According to our calculations, the title compound exhibits nonzero β value revealing second order NLO behavior. The changes of thermodynamic properties for the formation of the title compound with the temperature ranging from 200 K to 500 K have been obtained using the statistical thermodynamic method. The relationship between formation enthalpy and entropy changes has been investigated with the entropy–enthalpy compensation. Besides, natural bond orbital and frontier molecular orbital analysis of the title compound were investigated by theoretical calculations.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

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