Dergiler / International Journal of Chemistry and Technology / 2020 / Cilt: 4 - Sayı: 2

Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

Yeliz ULAŞ

Sayfa
138–145
DOI
—

Abstract

All electronic properties of 2-(Azepan-1-yl (naphthalen-1-yl) methyl) phenol compound were investigated using the density functional theory (DFT) B3LYP method and 6-311 G(d, p) set. Natural bond orbital (NBO) analysis was used to learn the intermolecular and intermolecular binding interaction. Electron distribution was determined by natural population analysis. Nonlinear optical properties (dipole moment μ, polarizability α, and hyperpolarizability ) were investigated to determine the optical properties of the compound. Also, the effect of temperature on thermodynamic parameters (capacity, molar entropy, enthalpy) was reported.