Cargando…
Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies
Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundament...
Autores principales: | , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2020
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7511746/ https://www.ncbi.nlm.nih.gov/pubmed/33005793 http://dx.doi.org/10.1016/j.heliyon.2020.e04976 |
_version_ | 1783586016254230528 |
---|---|
author | Rahuman, M. Habib Muthu, S. Raajaraman, B.R. Raja, M. Umamahesvari, H. |
author_facet | Rahuman, M. Habib Muthu, S. Raajaraman, B.R. Raja, M. Umamahesvari, H. |
author_sort | Rahuman, M. Habib |
collection | PubMed |
description | Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6–311++G(d,p) basis set. The theoretical vibrational wavenumbers are compared with the experimental values. The calculated HOMO-LUMO energies were found to be-6.2056 eV and -1.2901 eV which indicates the charge transfer within the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. Molecular Electrostatic Potential (MEP), First order hyperpolarizability, and Fukui functions calculation were also performed. The thermodynamic properties of the title compound were studied for different temperatures. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated. |
format | Online Article Text |
id | pubmed-7511746 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-75117462020-09-30 Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies Rahuman, M. Habib Muthu, S. Raajaraman, B.R. Raja, M. Umamahesvari, H. Heliyon Research Article Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6–311++G(d,p) basis set. The theoretical vibrational wavenumbers are compared with the experimental values. The calculated HOMO-LUMO energies were found to be-6.2056 eV and -1.2901 eV which indicates the charge transfer within the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. Molecular Electrostatic Potential (MEP), First order hyperpolarizability, and Fukui functions calculation were also performed. The thermodynamic properties of the title compound were studied for different temperatures. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated. Elsevier 2020-09-22 /pmc/articles/PMC7511746/ /pubmed/33005793 http://dx.doi.org/10.1016/j.heliyon.2020.e04976 Text en © 2020 The Authors http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Research Article Rahuman, M. Habib Muthu, S. Raajaraman, B.R. Raja, M. Umamahesvari, H. Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies |
title | Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies |
title_full | Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies |
title_fullStr | Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies |
title_full_unstemmed | Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies |
title_short | Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies |
title_sort | investigations on 2-(4-cyanophenylamino) acetic acid by ft-ir,ft-raman, nmr and uv-vis spectroscopy, dft (nbo, homo-lumo, mep and fukui function) and molecular docking studies |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7511746/ https://www.ncbi.nlm.nih.gov/pubmed/33005793 http://dx.doi.org/10.1016/j.heliyon.2020.e04976 |
work_keys_str_mv | AT rahumanmhabib investigationson24cyanophenylaminoaceticacidbyftirftramannmranduvvisspectroscopydftnbohomolumomepandfukuifunctionandmoleculardockingstudies AT muthus investigationson24cyanophenylaminoaceticacidbyftirftramannmranduvvisspectroscopydftnbohomolumomepandfukuifunctionandmoleculardockingstudies AT raajaramanbr investigationson24cyanophenylaminoaceticacidbyftirftramannmranduvvisspectroscopydftnbohomolumomepandfukuifunctionandmoleculardockingstudies AT rajam investigationson24cyanophenylaminoaceticacidbyftirftramannmranduvvisspectroscopydftnbohomolumomepandfukuifunctionandmoleculardockingstudies AT umamahesvarih investigationson24cyanophenylaminoaceticacidbyftirftramannmranduvvisspectroscopydftnbohomolumomepandfukuifunctionandmoleculardockingstudies |