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

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.

4-Carboxyanilinium dihydrogen phosphate monohydrate, an organophosphate adducts of 4-amino benzoic acid: Structural, vibrational, thermal, and computational studies

“…The experimental and calculated values of the hydrogen bond in (i) N-H•••O=P were 1.9312 Å (exp) and 1.5966 Å (opt), respectively, and (ii) N-H•••O-H (water) were 1.9374 Å (exp) and 1.6947 Å (opt), respectively. From the theoretical values, it is observed that the most optimized bond lengths and bond angles are slightly larger than the experimental value, because the theoretical calculations were carried out on molecules in the gaseous phase, while the experimental results correspond to molecules in solid crystalline states [39,40].…”