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

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

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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.

Key words：DFT; NBO; Density of states

Received: 2017-08-04 Accepted: 2017-12-19

ZTFLH:

R587.1

Corresponding Authors: Rubarani P Gangadharan E-mail: g_rubarani@yahoo.co.in

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2018)11-3631-07 OR https://www.gpxygpfx.com/EN/Y2018/V38/I11/3631

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