Studies on molecular structure, UV-visible and HOMO-LUMO analyses of coumarin dye using DFT computational methods

Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.04.031 ◽

2015 ◽

Vol 1096 ◽

pp. 94-101 ◽

Cited By ~ 32

Author(s):

Abhishek Kumar ◽

Ambrish Kumar Srivastava ◽

Shashi Gangwar ◽

Neeraj Misra ◽

Avijit Mondal ◽

...

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Vibrational Spectra ◽

Theoretical Studies ◽

Visible Spectra ◽

Reactivity Descriptor ◽

Ft Ir ◽

Uv Visible ◽

Homo Lumo

Download Full-text

Molecular structure, NMR, UV–Visible, vibrational spectroscopic and HOMO, LUMO analysis of (E)-1-(2, 6-bis (4-methoxyphenyl)-3, 3-dimethylpiperidine-4-ylidene)-2-(3-(3, 5-dimethyl-1H-pyrazol-1-yl) pyrazin-2-yl) hydrazine by DFT method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.11.005 ◽

2016 ◽

Vol 1106 ◽

pp. 277-285 ◽

Cited By ~ 9

Author(s):

A.Therasa Alphonsa ◽

C. Loganathan ◽

S.Athavan Alias Anand ◽

S. Kabilan

Keyword(s):

Molecular Structure ◽

Dft Method ◽

Uv Visible ◽

Homo Lumo

Download Full-text

Computational Chemistry: Sulfamic Acid Catalyzed PEG-400 Mediated Synthesis, Molecular Structure, HOMO–LUMO, UV-visible, Vibrational, and Reactivity Descriptors Analysis of 2-(Furan-2-yl)-1H-benzo[d]imidazole

Orbital - The Electronic Journal of Chemistry ◽

10.17807/orbital.v13i5.1625 ◽

2021 ◽

Vol 13 (5) ◽

Author(s):

Vishnu Ashok Adole ◽

Bapu Sonu Jagdale ◽

Ravindra Haribhau Waghchaure

Keyword(s):

Molecular Structure ◽

Computational Chemistry ◽

Sulfamic Acid ◽

Reactivity Descriptors ◽

Peg 400 ◽

Acid Catalyzed ◽

Uv Visible ◽

Homo Lumo

Download Full-text

Molecular structure, FT Raman, IR, NLO, NBO, HOMO-LUMO analysis, physicochemical descriptors, ADME parameters, pharmacokinetic Bioactivity report on 2, 3, 5, 6 –Tetra Chloro-P- Benzoquinone

Журнал структурной химии ◽

10.26902/jsc_id79909 ◽

2021 ◽

Vol 62 (9) ◽

Author(s):

A. Suvitha ◽

M.A.M. El-Mansy ◽

G. Kothandan ◽

A. Steephen

Keyword(s):

Molecular Structure ◽

Physicochemical Descriptors ◽

Homo Lumo ◽

Ft Raman

Download Full-text

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Cited By ~ 21

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

Homo Lumo

Download Full-text

Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.091 ◽

2014 ◽

Vol 118 ◽

pp. 321-330 ◽

Cited By ~ 25

Author(s):

V. Balachandran ◽

A. Janaki ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

Homo Lumo

Download Full-text

Molecular structure, Hirshfeld surface analysis, spectroscopic (FT-IR, Laser-Raman, UV–vis. and NMR), HOMO-LUMO and NBO investigations on N -(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.06.038 ◽

2018 ◽

Vol 1171 ◽

pp. 696-705 ◽

Cited By ~ 8

Author(s):

Can Alaşalvar ◽

Nuri Öztürk ◽

Alaa A.-M. Abdel-Aziz ◽

Halil Gökce ◽

Adel S. El-Azab ◽

...

Keyword(s):

Molecular Structure ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Laser Raman ◽

Ir Laser ◽

Ft Ir ◽

Homo Lumo

Download Full-text

DFT Study of the Molecular Structure, Conformational Preference, HOMO, LUMO, and Vibrational Analysis of 2-, and 3-Furoyl Chloride

Journal of Solution Chemistry ◽

10.1007/s10953-017-0601-3 ◽

2017 ◽

Vol 46 (4) ◽

pp. 741-758 ◽

Cited By ~ 7

Author(s):

Yunusa Umar ◽

Sahar Abdalla

Keyword(s):

Molecular Structure ◽

Vibrational Analysis ◽

Dft Study ◽

Conformational Preference ◽

Homo Lumo

Download Full-text

Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.01.005 ◽

2018 ◽

Vol 1160 ◽

pp. 479-487 ◽

Cited By ~ 18

Author(s):

Masoome Sheikhi ◽

Siyamak Shahab ◽

Mehrnoosh Khaleghian ◽

Fatemeh Haji Hajikolaee ◽

Iryna Balakhanava ◽

...

Keyword(s):

Molecular Structure ◽

Excited State ◽

Geometry Optimization ◽

Adsorption Properties ◽

Homo Lumo

Download Full-text

MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO, NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL DESCRIPTORS, ADME PARAMETERS, AND PHARMACOKINETIC BIOACTIVITY OF 2,3,5,6-TETRACHLORO-p-BENZOQUINONE

Journal of Structural Chemistry ◽

10.1134/s0022476621090031 ◽

2021 ◽

Vol 62 (9) ◽

pp. 1339-1356

Author(s):

A. Suvitha ◽

M. A. M. El-Mansy ◽

G. Kothandan ◽

A. Steephen

Keyword(s):

Molecular Structure ◽

Physicochemical Descriptors ◽

Homo Lumo ◽

Ft Raman

Download Full-text