Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO–LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide

Potential Surface ◽

Ft Ir ◽

Homo Lumo ◽

Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.05.007 ◽

2012 ◽

Vol 96 ◽

pp. 51-62 ◽

Cited By ~ 20

Author(s):

M. Karnan ◽

V. Balachandran ◽

M. Murugan

Keyword(s):

Electrostatic Potential ◽

Natural Bond Orbital ◽

Potential Surface ◽

Natural Bond Orbital Analysis ◽

Ft Ir ◽

Orbital Analysis ◽

Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of Isoxanthopterin

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.013 ◽

2013 ◽

Vol 114 ◽

pp. 101-113 ◽

Cited By ~ 18

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Electrostatic Potential ◽

Natural Bond Orbital ◽

Potential Surface ◽

Natural Bond Orbital Analysis ◽

Ft Ir ◽

Orbital Analysis ◽

Rotational isomers, vibrational assignments, HOMO–LUMO, NLO properties and molecular electrostatic potential surface of N-(2 bromoethyl) phthalimide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.08.051 ◽

2011 ◽

Vol 1005 (1-3) ◽

pp. 202-213 ◽

Cited By ~ 20

Author(s):

T. Karthick ◽

V. Balachandran ◽

S. Perumal ◽

A. Nataraj

Keyword(s):

Electrostatic Potential ◽

Potential Surface ◽

Nlo Properties ◽

Vibrational Assignments ◽

Rotational Isomers ◽

Homo Lumo

Reactivity of etoricoxib based on computational study of molecular orbitals, molecular electrostatic potential surface and Mulliken charge analysis

10.1063/1.5033181 ◽

2018 ◽

Author(s):

Ritika Sachdeva ◽

Abhinav Soni ◽

V. P. Singh ◽

G. S. S. Saini

Keyword(s):

Electrostatic Potential ◽

Potential Surface ◽

Computational Study ◽

Molecular Orbitals ◽

Mulliken Charge ◽

Charge Analysis ◽

Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Crystal Research and Technology ◽

10.1002/crat.201900171 ◽

2019 ◽

Vol 54 (12) ◽

pp. 1900171

Author(s):

Kun Wang ◽

Xiao Zhao ◽

Weihua Zhu

Keyword(s):

Electrostatic Potential ◽

Potential Surface ◽

Supramolecular Synthons ◽

Vibrational Spectroscopic (FTIR And FT-Raman) Studies, HOMO LUMO Analysis, NMR Chemical Shifts And Electrostatic Potential Surface Of 2, 3- Dibromofuran

Frontiers in Optics 2015 ◽

10.1364/fio.2015.jw2a.23 ◽

2015 ◽

Author(s):

S. Sruti ◽

M.P. Rasheed

Keyword(s):

Electrostatic Potential ◽

Potential Surface ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Homo Lumo ◽

The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.02.110 ◽

2012 ◽

Vol 93 ◽

pp. 33-46 ◽

Cited By ~ 63

Author(s):

Mehmet Karabacak ◽

Leena Sinha ◽

Onkar Prasad ◽

Zeliha Cinar ◽

Mehmet Cinar

Keyword(s):

Electrostatic Potential ◽

Ft Ir ◽

Homo Lumo ◽

Molecular structure, spectroscopy (FT-IR, FT-Raman), thermodynamic parameters, molecular electrostatic potential and HOMO-LUMO analysis of 2, 6-dichlorobenzamide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.12.031 ◽

2016 ◽

Vol 1108 ◽

pp. 307-314 ◽

Cited By ~ 15

Author(s):

Yaping Tao ◽

Ligang Han ◽

Xiaofeng Li ◽

Yunxia Han ◽

Zhaojun Liu

Keyword(s):

Molecular Structure ◽

Thermodynamic Parameters ◽

Electrostatic Potential ◽

Ft Ir ◽

Homo Lumo ◽

Correlation of the molecular electrostatic potential surface of an enzymic transition state with novel transition-state inhibitors

Biochemistry ◽

10.1021/bi00089a007 ◽

1993 ◽

Vol 32 (38) ◽

pp. 9917-9925 ◽

Cited By ~ 29

Author(s):

Benjamin A. Horenstein ◽

Vern L. Schramm

Keyword(s):

Transition State ◽

Electrostatic Potential ◽

Potential Surface ◽

Autocorrelation of Molecular Electrostatic Potential Surface Properties Combined with Partial Least Squares Analysis as Alternative Attractive Tool to Generate Ligand-Based 3D-QSARs

Current Drug Discovery Technologies ◽

10.2174/1570163053175439 ◽

2005 ◽

Vol 2 (1) ◽

pp. 13-21 ◽

Cited By ~ 54

Author(s):

Stefano Moro ◽

Magdalena Bacilieri ◽

Cristina Ferrari ◽

Giampiero Spalluto

Keyword(s):

Least Squares ◽

Partial Least Squares ◽

Surface Properties ◽

Electrostatic Potential ◽

Potential Surface ◽

Partial Least Squares Analysis ◽