<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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 <sup>−30</sup> esu and it was 8.9 times that of standard urea molecule.</p></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.

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

Department of Physics, SRM Institute of Science and Technology

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

The geometries, electrostatic potential, Mulliken charge analysis, Natural Bond Orbital analysis and polarizabilities of propyl-para-hydroxybenzoate were...

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

Online veröffentlicht: 12. Dez. 2020

Seitenbereich: 386 - 393

Eingereicht: 14. Dez. 2017

Akzeptiert: 23. Apr. 2019

DOI: https://doi.org/10.2478/msp-2020-0046

Schlüsselwörter
Density Functional Theory, HOMO-LUMO, NLO, Hirshfeld surface

© 2020 V. Mohankumar et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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

Online veröffentlicht: 12. Dez. 2020

Seitenbereich: 386 - 393

Eingereicht: 14. Dez. 2017

Akzeptiert: 23. Apr. 2019

DOI: https://doi.org/10.2478/msp-2020-0046

SchlüsselwörterDensity Functional Theory, HOMO-LUMO, NLO, Hirshfeld surface

© 2020 V. Mohankumar et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Schlüsselwörter
Density Functional Theory, HOMO-LUMO, NLO, Hirshfeld surface