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

Authors : Yeliz ULAŞ

Pages : 138-145

Doi:10.32571/ijct.751001

View : 128 | Download : 9

Publication Date : 2020-12-31

Article Type : Research Paper

Abstract :All electronic properties of 2-insert ignore into journalissuearticles values(Azepan-1-yl insert ignore into journalissuearticles values(naphthalen-1-yl); methyl); phenol compound were investigated using the density functional theory insert ignore into journalissuearticles values(DFT); B3LYP method and 6-311 Ginsert ignore into journalissuearticles values(d, p); set. Natural bond orbital insert ignore into journalissuearticles values(NBO); analysis was used to learn the intermolecular and intermolecular binding interaction. Electron distribution was determined by natural population analysis. Nonlinear optical properties insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(capacity, molar entropy, enthalpy); was reported.
Keywords : NBO, NLO, alkylaminophenol, DFT

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