Molecular structure spectroscopic Elucidation, IEFPCM solvation (UV–Vis, MEP, FMO, NBO, NLO), molecular docking and biological assessment studies of lepidine (4 …

A Saral, P Sudha, S Muthu, S Sevvanthi… - Journal of Molecular …, 2022 - Elsevier
Quinoline compounds have attracted the curiosity of chemists due to their fascinating
biological potential. In the present study, the molecule 4-methylquinoline or lepidine is …

Bonding nature, nucleophilic reactivity and electron excitation of NLO active 2, 6 dichloroindophenol sodium salt (polar and non polar solvents) with topology analysis …

JNC Mishma, VB Jothy, S Muthu, A Irfan - Journal of Molecular Liquids, 2022 - Elsevier
Abstract 2, 6 Dichloroindophenol sodium salt was an aromatic compound evaluated by DFT
through experimental and computation using various solvents used in solvation analysis …

Raman spectroscopy of cementitious materials

L Black - Spectrosc. Prop. Inorg. Organomet. Compd, 2009 - books.google.com
This review aims to look at the development of Raman spectroscopy as applied to the field of
cement science. Starting with a historical overview, it then considers the spectra of cements …

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

EE Ebenso, T Arslan, F Kandemi̇rlı… - … Journal of Quantum …, 2010 - Wiley Online Library
Density functional theory (DFT) at the B3LYP/6‐31G (d, p) and BP86/CEP‐31G* basis set
levels and ab initio calculations using the RHF/6‐31G (d, p) methods were performed on …

Elaborated molecular structure, molecular docking and vibrational spectroscopic investigation of N-((4-aminophenyl) sulfonyl) benzamide with Density functional …

F Basha, FLA Khan, S Muthu, M Raja - Chemical Data Collections, 2021 - Elsevier
Abstract The molecule N-((4-aminophenyl) sulfonyl) benzamide was optimized by making
use of density functional theory (DFT) with 6-311++ G (d, p) basis set. The vibrational …

Structural, spectral inspection, electronic properties in different solvents, Fukui functions, 6-acetyl-2H-1, 4-benzoxazin-3 (4H)-one–Multiple sclerosis and auto immune …

M Vennila, R Rathikha, S Muthu, A Jeelani… - Journal of Molecular …, 2022 - Elsevier
Using DFT method along with the basis function 6-311++ G (d, p), the compound 6-acetyl-
2H-1, 4-benzoxazin-3 (4H)-one was analyzed with the help of vibrational spectroscopy. The …

Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO–LUMO of 4-methyl-N-(3-nitrophenyl) benzene sulfonamide with experimental and …

K Saro**i, H Krishnan, CC Kanakam… - Spectrochimica Acta Part A …, 2013 - Elsevier
Abstract The sulfonamide compound, 4-methyl-N-(3-nitrophenyl) benzene sulfonamide
(abbreviated as 4M3NPBS) has been synthesized and characterized by FTIR, FT-Raman …

Synthesis and structure− activity relationships of carbazole sulfonamides as a novel class of antimitotic agents against solid tumors

L Hu, Z Li, Y Li, J Qu, YH Ling, J Jiang… - Journal of medicinal …, 2006 - ACS Publications
Two series of carbazole sulfonamides related to Combretastatin A4 (1) were synthesized
and evaluated for antiproliferative activity. Thirteen of the 26 new sulfonamides exhibited …

Structure-based drug design: exploring the proper filling of apolar pockets at enzyme active sites

M Zürcher, F Diederich - The Journal of organic chemistry, 2008 - ACS Publications
The proper filling of apolar pockets at enzyme active sites is central for increasing binding
activity and selectivity of hits and leads in medicinal chemistry. In our structure-based design …

Synthesis, X-ray structural, characterization, NBO and HOMO–LUMO analysis using DFT study of 4-methyl-N-(naphthalene-1-yl) benzene sulfonamide

K Saro**i, H Krishnan, CC Kanakam… - Spectrochimica Acta Part A …, 2012 - Elsevier
The sulfonamide compound, 4-methyl-N-(naphthalene-1-yl) benzene sulfonamide
(abbreviated as 4MNBS) was synthesized from the reaction of 4-methyl benzene sulfonyl …