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Author

A. Subashini

Bio: A. Subashini is an academic researcher. The author has contributed to research in topics: Hyperpolarizability & Mulliken population analysis. The author has an hindex of 2, co-authored 3 publications receiving 26 citations.
Topics: Hyperpolarizability, Mulliken population analysis, Natural bond orbital, Molecular orbital, HOMO/LUMO
Papers
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Journal Article•DOI•
Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene

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C. Arunagiri, M. Arivazhagan, A. Subashini
01 Sep 2011-Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
TL;DR: The Mulliken charges, the natural bonding orbital (NBO) analysis, the values of electric dipole moment and the first-order hyperpolarizability of the investigated molecule were computed using DFT calculations and the calculated HOMO and LUMO energies show that charge transfer occurs within molecule.

22 citations

Journal Article•DOI•
Theoretical and experimental calculations, Mulliken charges and thermodynamic properties of 4-chloro-2-nitroanisole.

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C. Arunagiri1, M. Arivazhagan1, A. Subashini, N. Maruthaiveeran1•
Government Arts College, Coimbatore1
15 Oct 2014-Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
TL;DR: The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics.

4 citations

2‐ブロモ‐4‐クロロトルエンの振動分光(FT‐IRおよびFT‐Raman),一次超分極率,HOMO,LUMO,NBO,Mulliken電荷および構造決定

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C Arunagiri, M. Arivazhagan, A. Subashini
01 Jan 2011

1 citations

Cited by
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Journal Article•DOI•
FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

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M. Govindarajan, Mehmet Karabacak1, A. Suvitha, S. Periandy•
Afyon Kocatepe University1
01 Apr 2012-Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
TL;DR: In this work, the vibrational spectral analysis was carried out by using Raman and infrared spectroscopy for 4-chloro-3-nitrotoluene (C7H6NO2Cl) molecule to simulate spectra of the title compound, which show excellent agreement with observed spectra.

68 citations

Journal Article•DOI•
Computational determination of the Electronic and Nonlinear Optical properties of the molecules 2-(4-aminophenyl) Quinoline, 4-(4-aminophenyl) Quinoline, Anthracene, Anthraquinone and Phenanthrene

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G.W. Ejuh1, G.W. Ejuh2, Nouemo Samuel1, Tchangnwa Nya Fridolin3, Ndjaka Jean Marie1 •
University of Yaoundé I1, University of Dschang2, University of Maroua3
01 Sep 2016-Materials Letters
TL;DR: In this article, the electronic and nonlinear optical properties of the donor-acceptor molecules 2-(4-aminophenyl) Quinoline, 4-(4]-aminophenol, Anthraquinone, Anthracene and Phenanthrene have been determined and compared with literature values.

51 citations

Journal Article•DOI•
Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on pycolinaldehyde oxime

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A. Suvitha, S. Periandy, S. Boomadevi, M. Govindarajan
03 Jan 2014-Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
TL;DR: The vibrational spectral analysis is carried out by using Raman and infrared spectroscopy for pycolinaldehyde oxime (PAO) (C6H6N2O) molecule and shows excellent agreement between experimental and calculated frequencies in B3LYP/6-311++G(d,p) basis set.

49 citations

Journal Article•DOI•
Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree-Fock and DFT calculations.

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M. Arivazhagan, S. Manivel, S. Jeyavijayan1, R. Meenakshi•
J. J. College of Engineering and Technology1
05 Jan 2015-Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
TL;DR: Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis, HOMO and LUMO analysis, Mulliken's charge analysis and several thermodynamic properties have been calculated.

38 citations

Journal Article•DOI•
A new chalcone structure of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one: Synthesis, structural characterizations, quantum chemical investigations and biological evaluations

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Kaliyaperumal Thanigaimani1, Suhana Arshad1, Nuridayanti Che Khalib1, Ibrahim Abdul Razak1, C. Arunagiri2, Annamalai Subashini, Shaida Fariza Sulaiman1, Nurul Shafiqah Hashim1, Kheng Leong Ooi1 •
Universiti Sains Malaysia1, Government Arts College, Coimbatore2
05 Oct 2015-Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
TL;DR: The results show that the theoretical calculation of the geometrical parameters, vibrational frequencies and chemical shifts are comparable with the experimental data.

38 citations