Quantum Chemical Calculations on 4-[2-(Tert-Butylamino)-1-Hydroxyethyl]-2-(Hydroxymethyl) Phenol by Density Functional Theory
Rubarani P Gangadharan1*, S Sampath Krishnan2
1. Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai 602105, India
2. Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602117, India
Quantum Chemical Calculations on 4-[2-(Tert-Butylamino)-1-Hydroxyethyl]-2-(Hydroxymethyl) Phenol by Density Functional Theory
Rubarani P Gangadharan1*, S Sampath Krishnan2
1. Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai 602105, India
2. Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602117, India
摘要： Density functional theory (DFT) calculations have been carried out for the compound 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxymethyl) phenol (4BAHEHMP) by using the B3LYP method at the 6-311++G (d,p) basis set level. The electric dipole moment (μ) and the first hyperpolarizability (α) values of the investigated molecule were computed. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. HOMO and LUMO energies confirm that charge transfer occurs within the molecule. In addition Molecular Electrostatic Potential (MEP), Natural Bond Orbital analysis (NBO) and Non- Linear Optical (NLO) properties are studied.
关键词：DFT; NBO; Density of states
Abstract：Density functional theory (DFT) calculations have been carried out for the compound 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxymethyl) phenol (4BAHEHMP) by using the B3LYP method at the 6-311++G (d,p) basis set level. The electric dipole moment (μ) and the first hyperpolarizability (α) values of the investigated molecule were computed. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. HOMO and LUMO energies confirm that charge transfer occurs within the molecule. In addition Molecular Electrostatic Potential (MEP), Natural Bond Orbital analysis (NBO) and Non- Linear Optical (NLO) properties are studied.
通讯作者:
Rubarani P Gangadharan
E-mail: g_rubarani@yahoo.co.in
引用本文:
Rubarani P Gangadharan, S Sampath Krishnan. Quantum Chemical Calculations on 4-[2-(Tert-Butylamino)-1-Hydroxyethyl]-2-(Hydroxymethyl) Phenol by Density Functional Theory[J]. 光谱学与光谱分析, 2018, 38(11): 3631-3637.
Rubarani P Gangadharan, S Sampath Krishnan. Quantum Chemical Calculations on 4-[2-(Tert-Butylamino)-1-Hydroxyethyl]-2-(Hydroxymethyl) Phenol by Density Functional Theory. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(11): 3631-3637.
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