Quantum Chemical Calculations on 4-［2-(Tert-Butylamino)-1-Hydroxyethyl］-2-(Hydroxymethyl) Phenol by Density Functional Theory

Rubarani P Gangadharan; S Sampath Krishnan

doi:10.3964/j.issn.1000-0593(2018)11-3631-07

Journals >Spectroscopy and Spectral Analysis >Volume 38 >Issue 11 >Page 3631 > Article

Spectroscopy and Spectral Analysis
Vol. 38, Issue 11, 3631 (2018)

Quantum Chemical Calculations on 4-［2-(Tert-Butylamino)-1-Hydroxyethyl］-2-(Hydroxymethyl) Phenol by Density Functional Theory

Rubarani P Gangadharan^1、* and S Sampath Krishnan²

Author Affiliations

¹Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai 602105, India

²Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602117, India

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DOI: 10.3964/j.issn.1000-0593(2018)11-3631-07 Cite this Article

Rubarani P Gangadharan, S Sampath Krishnan. Quantum Chemical Calculations on 4-［2-(Tert-Butylamino)-1-Hydroxyethyl］-2-(Hydroxymethyl) Phenol by Density Functional Theory[J]. Spectroscopy and Spectral Analysis, 2018, 38(11): 3631 Copy Citation Text

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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.

Keywords

Density of states DFT NBO

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