Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino) methyl] phenol
B Kosar, C Albayrak - Spectrochimica Acta Part A: Molecular and …, 2011 - Elsevier
In this work the electronic structure of (E)-4-methoxy-2-[(p-tolylimino) methyl] phenol has
been characterized by the B3LYP/6-31G (d) level by using density functional theory. The …
been characterized by the B3LYP/6-31G (d) level by using density functional theory. The …
Experimental and theoretical studies on o-, m-and p-chlorobenzylideneaminoantipyrines
R Zhang, B Du, G Sun, Y Sun - Spectrochimica Acta Part A: Molecular and …, 2010 - Elsevier
Three antipyrine derivatives of o-, m-and p-chlorobenzylideneaminoantipyrines were
characterized by spectral techniques and density functional calculations. The optimized …
characterized by spectral techniques and density functional calculations. The optimized …
Synthesis, spectroscopic (13C/1H-NMR, FT-IR) investigations, quantum chemical modelling (FMO, MEP, NBO analysis), and antioxidant activity of the bis …
In the current study, we first synthesized the molecule 1, 2-Bis (2-benzimidazolyl)-1, 2-
ethanediol, called C1. The structural properties of C1 were explored by spectroscopic …
ethanediol, called C1. The structural properties of C1 were explored by spectroscopic …
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 …
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 …
through experimental and computation using various solvents used in solvation analysis …
Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N'-(2, 4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide
New organic compound of (Z)-N'-(2, 4-dinitrobenzylidene)-2-(quinolin-8-yloxy)
acetohydrazide (DBQA) was synthesized for the first time and its structural characterization …
acetohydrazide (DBQA) was synthesized for the first time and its structural characterization …
Crystal structure, Hirshfeld surface and DFT based NBO, NLO, ECT and MEP of benzothiazole based hydrazone
K Singh, R Kataria - Chemical Physics, 2020 - Elsevier
Benzothiazole based hydrazone was synthesised and characterised using FT-IR, 1 H NMR
& X-ray studies. The ground state geometry for the synthesised compound was predicted …
& X-ray studies. The ground state geometry for the synthesised compound was predicted …
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), first order hyperpolarizability, NBO and molecular docking study of (E)-1-(4-bromobenzylidene) …
M Raja, RR Muhamed, S Muthu, M Suresh - Journal of Molecular Structure, 2017 - Elsevier
Abstract The compound (E)-1-(4-bromobenzylidene) semicarbazide (4BSC) was
synthesized and characterized by FT-IR, FT-Raman, UV–Visible, 1 HNMR and 13 CNMR …
synthesized and characterized by FT-IR, FT-Raman, UV–Visible, 1 HNMR and 13 CNMR …
Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs
In the present work, the molecules, N-(4-chlorophenyl)-2-[6-(benzoyl)-2-benzothiazolinone-
3-yl] acetamide (CBBA), N-(6-methyl-2-pyridyl)-2-[6-(2-chlorobenzoyl)-2-benzothiazolinone …
3-yl] acetamide (CBBA), N-(6-methyl-2-pyridyl)-2-[6-(2-chlorobenzoyl)-2-benzothiazolinone …
Experimental (XRD, FT-IR and UV–Vis) and theoretical modeling studies of Schiff base (E)-N′-((5-nitrothiophen-2-yl) methylene)-2-phenoxyaniline
H Tanak, AA Ağar, O Büyükgüngör - Spectrochimica Acta Part A: Molecular …, 2014 - Elsevier
The Schiff base compound (E)-N′-((5-nitrothiophen-2-yl) methylene)-2-phenoxyaniline has
been synthesized and characterized by IR, UV–Vis, and X-ray diffraction (XRD) methods …
been synthesized and characterized by IR, UV–Vis, and X-ray diffraction (XRD) methods …