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 ◽

Author(s):

T. Karthick ◽

V. Balachandran ◽

S. Perumal ◽

A. Nataraj

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Nlo Properties ◽

Vibrational Assignments ◽

Rotational Isomers ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

Download Full-text

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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.06.120 ◽

2013 ◽

Vol 116 ◽

pp. 84-95 ◽

Author(s):

M. Karnan ◽

V. Balachandran ◽

M. Murugan ◽

M.K. Murali ◽

A. Nataraj

Keyword(s):

Raman Spectra ◽

Electrostatic Potential ◽

Computational Analysis ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Homo Lumo ◽

Download Full-text

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 ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Computational Study ◽

Molecular Orbitals ◽

Mulliken Charge ◽

Electrostatic Potential Surface ◽

Charge Analysis ◽

Molecular Electrostatic Potential Surface

Download Full-text

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 ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Supramolecular Synthons ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

Download Full-text

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 ◽

Author(s):

Benjamin A. Horenstein ◽

Vern L. Schramm

Keyword(s):

Transition State ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

Download Full-text

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 ◽

Author(s):

Stefano Moro ◽

Magdalena Bacilieri ◽

Cristina Ferrari ◽

Giampiero Spalluto

Keyword(s):

Least Squares ◽

Partial Least Squares ◽

Surface Properties ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Partial Least Squares Analysis ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

Download Full-text

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 ◽

Author(s):

M. Karnan ◽

V. Balachandran ◽

M. Murugan

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Natural Bond Orbital ◽

Potential Surface ◽

Natural Bond Orbital Analysis ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Orbital Analysis ◽

Download Full-text

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 ◽

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Natural Bond Orbital ◽

Potential Surface ◽

Natural Bond Orbital Analysis ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface ◽

Ft Ir ◽

Orbital Analysis ◽

Download Full-text

Cocrystallization: Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals (Crystal Research and Technology 12/2019)

Crystal Research and Technology ◽

10.1002/crat.201970032 ◽

2019 ◽

Vol 54 (12) ◽

pp. 1970032

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Supramolecular Synthons ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

Download Full-text

Geometry Optimization, Spectral Analysis, Molecular Electrostatic Potential Surface, and Nonlinear Optical Activity of 4-Methyl Anilinium Phenolsulfonate: a DFT Study

Journal of Applied Spectroscopy ◽

10.1007/s10812-015-0165-1 ◽

2015 ◽

Vol 82 (4) ◽

pp. 687-699 ◽

Author(s):

Ö. Tamer ◽

D. Avcı ◽

Y. Atalay

Keyword(s):

Spectral Analysis ◽

Optical Activity ◽

Electrostatic Potential ◽

Nonlinear Optical ◽

Molecular Electrostatic Potential ◽

Potential Surface ◽

Geometry Optimization ◽

Dft Study ◽

Electrostatic Potential Surface ◽

Molecular Electrostatic Potential Surface

Download Full-text

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 ◽

Electrostatic Potential Surface ◽

Homo Lumo ◽

Download Full-text