Synthesis, Molecular structure, spectroscopic (FT-IR and NMR), NLO, HOMO-LUMO and NLO properties of 2-Azetidinone derivatives: A comprehensive experimental and DFT study

Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV–Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.117609 ◽

2020 ◽

Vol 226 ◽

pp. 117609 ◽

Cited By ~ 8

Author(s):

A. Thamarai ◽

R. Vadamalar ◽

M. Raja ◽

S. Muthu ◽

B. Narayana ◽

...

Keyword(s):

Molecular Structure ◽

Computational Modeling ◽

Biological Evaluation ◽

Nlo Properties ◽

Modeling Approach ◽

Ft Ir ◽

Homo Lumo ◽

Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations

10.1016/j.molstruc.2016.01.068 ◽

2016 ◽

Vol 1111 ◽

pp. 151-156 ◽

Cited By ~ 31

Author(s):

P. Vennila ◽

M. Govindaraju ◽

G. Venkatesh ◽

C. Kamal

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

FT-IR, FT-Raman, UV, NMR spectra, molecular structure, ESP, NBO and HOMO–LUMO investigation of 2-methylpyridine 1-oxide: A combined experimental and DFT study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.09.023 ◽

2014 ◽

Vol 118 ◽

pp. 438-447 ◽

Cited By ~ 15

Author(s):

D. Shoba ◽

S. Periandi ◽

S. Boomadevi ◽

S. Ramalingam ◽

E. Fereyduni

Keyword(s):

Molecular Structure ◽

Nmr Spectra ◽

Dft Study ◽

Ft Ir ◽

Homo Lumo ◽

Molecular structure, vibrational spectral assignments (FT-IR and FT-Raman), UV-Vis, NMR, NBO, HOMO-LUMO and NLO properties of 3t-pentyl-2r,6c-diphenylpiperidin-4-one picrate based on DFT calculations

10.1016/j.molstruc.2015.10.063 ◽

2016 ◽

Vol 1105 ◽

pp. 225-237 ◽

Cited By ~ 15

Author(s):

S. Savithiri ◽

M. Arockia doss ◽

G. Rajarajan ◽

V. Thanikachalam

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.011 ◽

2013 ◽

Vol 114 ◽

pp. 449-474 ◽

Cited By ~ 13

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conformational Stability ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

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

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 ◽

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 ◽

The synthesis, molecular structure, FT-IR and XRD spectroscopic investigation of 4-[(2-{[(2-furylmethyl)imino]methyl}-4-methoxyphenoxy)methyl]benzonitrile: A comparative DFT study

10.1016/j.molstruc.2010.12.049 ◽

2011 ◽

Vol 991 (1-3) ◽

pp. 12-17 ◽

Cited By ~ 4

Author(s):

Özgür Alver ◽

Zeliha Hayvalı ◽

Hüseyin Güler ◽

Hakan Dal ◽

Mustafa Şenyel

Keyword(s):

Molecular Structure ◽

Spectroscopic Investigation ◽

Dft Study ◽

Ft Ir

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

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 ◽

Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: A comparative DFT study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.063 ◽

2014 ◽

Vol 124 ◽

pp. 595-602 ◽

Cited By ~ 8

Author(s):

C.S. Chidan Kumar ◽

Hoong Kun Fun ◽

Mahir Tursun ◽

Chin Wei Ooi ◽

Siddegowda Chandraju ◽

...

Keyword(s):

Molecular Structure ◽

Dft Study ◽

Ft Ir