Density functional theory calculations and Hirshfeld surface analysis of propyl-para-hydroxybenzoate (PHB) for optoelectronic application-Reference-Cited by-同舟云学术

Density functional theory calculations and Hirshfeld surface analysis of propyl-para-hydroxybenzoate (PHB) for optoelectronic application

Published:2020-09-01 Issue:3 Volume:38 Page:386-393
ISSN:2083-134X
Container-title:Materials Science-Poland
language:en
Short-container-title:

Author:

Mohankumar V.¹,Karunagaran N.²,Pandian M. Senthil¹,Ramasamy P.¹

Affiliation:

1. SSN Research Centre, SSN College of Engineering , Chennai - , Tamil Nadu , India

2. Department of Physics, SRM Institute of Science and Technology , Ramapuram Campus, Bharathi Salai, Ramapuram , Chennai , TN , India

Abstract

Abstract The geometries, electrostatic potential, Mulliken charge analysis, Natural Bond Orbital analysis and polarizabilities of propyl-para-hydroxybenzoate were calculated using B3LYP functional with 6-311++G(d,p) basis set. The calculated geometries are well matched with the experimental values. The Mullliken atomic charge analysis shows that the eventual charges are contained in the molecule. The NBO analysis explains the intramolecular charge transfer in the PHB molecule. The bonding features of the molecule were analyzed with the aid of Hirshfeld surface analysis. The frontier molecular orbital analysis showed the charge transfer obtained within the molecule. The calculated hyperpolarizability of the PHB molecule was 6.977E −30 esu and it was 8.9 times that of standard urea molecule.

Publisher

Walter de Gruyter GmbH

Subject

Mechanical Engineering,Mechanics of Materials,Condensed Matter Physics,General Materials Science

Link

https://www.sciendo.com/pdf/10.2478/msp-2020-0046

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