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Spectroscopic and quantum chemical computation on molecular structure, AIM, ELF, RDG, NCI, and NLO activity of 4-VINYL benzoic acid: a DFT approach
R Sukanya, D Aruldhas, IH Joe… - Journal of Molecular …, 2022 - Elsevier
Vibrational spectral analysis was carried out for 4-Vinyl Benzoic acid (4VBA) by using
Fourier transform infrared (FT-IR) and FT-Raman spectroscopy in the range of 400–4000 …
Fourier transform infrared (FT-IR) and FT-Raman spectroscopy in the range of 400–4000 …
In vitro cytotoxic effects, in silico studies, some metabolic enzymes inhibition, and vibrational spectral analysis of novel β-amino alcohol compounds
In this study, an efficient single-step method for the preparation of β-amino alcohols (1–3) in
aqueous media was applied. The aim was to investigate the cytotoxic activity of Compounds …
aqueous media was applied. The aim was to investigate the cytotoxic activity of Compounds …
Experimental and computational analysis of the linear and nonlinear optical properties of magnesium bis-(8-hydroxyquinoline) thin film
Abstract The magnesium bis-(8-hydroxyquinoline)(Mgq 2) was synthesized to investigate its
physical properties. The characterization was done for the Mgq 2 in thin films deposited by …
physical properties. The characterization was done for the Mgq 2 in thin films deposited by …
Molecular structure, vibrational spectra, first order hyper polarizability, NBO and HOMO–LUMO analysis of 4-amino-3 (4-chlorophenyl) butanoic acid
S Muthu, EI Paulraj - Solid state sciences, 2012 - Elsevier
The Fourier transform infrared (FT-IR) and Fourier transform Raman (FTR) spectra of 4-
amino-3 (4-chlorophenyl) butanoic acid were recorded in the regions 4000–400 cm− 1 and …
amino-3 (4-chlorophenyl) butanoic acid were recorded in the regions 4000–400 cm− 1 and …
synthesis, spectroscopic characterization (FT-IR, Raman, UV-VIS, XRD), DFT studies and DNA binding properties of [Ni (C6H5CH2COO)(C12H8N2) 2](ClO4)(CH3OH …
Abstract A nickel (II) compound,[Ni (C 6 H 5 CH 2 COO)(C 12 H 8 N 2) 2](ClO 4)(CH 3 OH),
bearing phenyl acetic acid (paa) and 1, 10′-phenanthroline (phen) ligands was …
bearing phenyl acetic acid (paa) and 1, 10′-phenanthroline (phen) ligands was …
NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of nicotinic acid N-oxide: A combined experimental and …
In this work, the experimental and theoretical UV, NMR, and vibrational features of nicotinic
acid N-oxide (abbreviated as NANO, C6H5NO3) were studied. The ultraviolet (UV) …
acid N-oxide (abbreviated as NANO, C6H5NO3) were studied. The ultraviolet (UV) …
Monomeric and dimeric structures analysis and spectroscopic characterization of 3, 5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, 1H and 13C …
Abstract The spectroscopic properties of 3, 5-difluorophenylboronic acid (3, 5-DFPBA, C 6 H
3 F 2 B (OH) 2) were investigated by FT-IR, FT-Raman UV–Vis, 1 H and 13 C NMR …
3 F 2 B (OH) 2) were investigated by FT-IR, FT-Raman UV–Vis, 1 H and 13 C NMR …
Molecular structure investigation and spectroscopic studies on 2, 3-difluorophenylboronic acid: A combined experimental and theoretical analysis
This work presents the characterization of 2, 3-difluorophenylboronic acid (abbreviated as 2,
3-DFPBA, C6H3B (OH) 2F2) by quantum chemical calculations and spectral techniques …
3-DFPBA, C6H3B (OH) 2F2) by quantum chemical calculations and spectral techniques …
Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline …
N Prabavathi, A Nilufer, V Krishnakumar - Spectrochimica Acta Part A …, 2013 - Elsevier
Abstract The FTIR and FT-Raman spectra of 2-hydroxyquinoline and its derivatives have
been recorded in the region 4000–400 cm− 1 and 3500–100 cm− 1, respectively. The …
been recorded in the region 4000–400 cm− 1 and 3500–100 cm− 1, respectively. The …
Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory
Quantum chemical calculations on energy and molecular structure of 2-amino-3-methyl-5-
nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6 …
nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6 …