<abstract xmlns="http://www.w3.org/1999/xhtml"><p>The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP) surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO) material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.</p></abstract>

The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP) surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO) material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187, Sakarya,

Sakarya University, Faculty of Engineering, Metallurgical and Materials Engineering, 54187, Sakarya,

Kocaeli University, Arts and Sciences Faculty, Department of Physics, 41380, Kocaeli,

Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 937, 50-950 Wroclaw 2,

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR...

Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

Article Category: Research Article

Data publikacji: 27 kwi 2016

Zakres stron: 192 - 203

Otrzymano: 18 mar 2015

Przyjęty: 05 lis 2015

DOI: https://doi.org/10.1515/msp-2016-0002

Słowa kluczowe

© 2016 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.