Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods
MTO Abe, CL Nzia, LS Sidjui, RAY Kamsi… - SN Applied …, 2021 - Springer
The structural, nonlinear optical, electronic and thermodynamic properties of andirobin
molecule were carried out by density functional theory at the B3LYP, WB97XD level and at …
molecule were carried out by density functional theory at the B3LYP, WB97XD level and at …
DFT/and TD-DFT/PCM calculations of molecular structure, spectroscopic characterization, NLO and NBO analyses of 4-(4-chlorophenyl) and 4-[4-(dimethylamino) …
NA Wazzan, OS Al-Qurashi, HM Faidallah - Journal of Molecular Liquids, 2016 - Elsevier
Abstract The structural parameters of 4-(4-chlorophenyl)-2-oxo-1, 2, 5, 6-tetrahydrobenzo [h]
quinoline-3-carbonitrile (CPC) and 4-[4-(dimethylamino) phenyl]-2-oxo-1, 2, 5, 6 …
quinoline-3-carbonitrile (CPC) and 4-[4-(dimethylamino) phenyl]-2-oxo-1, 2, 5, 6 …
Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2. 3-trimethyl pentane
The conformational stability and internal rotation barriers, HOMO-LUMO gap and related
properties, molecular static polarizability and hyperpolarizability parameters, and the NBO …
properties, molecular static polarizability and hyperpolarizability parameters, and the NBO …
Synthesis, molecular docking, DFT calculations and cytotoxicity activity of benzo [g] quinazoline derivatives in choline chloride-urea
S Lakshmanan, D Govindaraj, N Ramalakshmi… - Journal of Molecular …, 2017 - Elsevier
Green and highly efficient one-pot three component approach for the synthesis of benzo [g]
quinazoline derivatives (6a–g) using Choline chloride-urea (DES). Synthesized compounds …
quinazoline derivatives (6a–g) using Choline chloride-urea (DES). Synthesized compounds …
Synthesis of 1, 5-disubstituted tetrazoles containing a fragment of the anticancer drug imatinib via a microwave-assisted Ugi-azide reaction
CJ Cortes-García, A Islas-Jácome… - Monatshefte für Chemie …, 2016 - Springer
Abstract Thirty novel N 1-[(1-alkyl-1 H-tetrazol-5-yl)(aryl) methyl]-4-methyl-N 3-[4-(pyridine-3-
yl) pyrimidin-2-yl] benzene-1, 3-diamines were synthesized in moderate to good yields (50 …
yl) pyrimidin-2-yl] benzene-1, 3-diamines were synthesized in moderate to good yields (50 …
Spectroscopic, Computational, Docking and Cytotoxicity Studies on 2-(2-Chlorophenyl) benzimidazole as a Potent Anti-breast Cancer Agent
VS Kunjumol, S Jeyavijayan, N Karthik… - Indian Journal of Pure …, 2024 - or.niscpr.res.in
Abstract The 2-(2-Chlorophenyl) benzimidazole (CPBZ) vibrational assignments were
performed using FT-IR and FT-Raman spectroscopy. The ideal geometrical parameters, IR …
performed using FT-IR and FT-Raman spectroscopy. The ideal geometrical parameters, IR …
Synthesis, characterization, DFT studies, and in silico biological evaluation of novel dipeptide-sulphonamide derivatives against Helicobacter pylori receptors
In the recent era, scientific interest has been piqued by Helicobacter pylori, a bacterium that
resides in the human stomach and has been linked to a range of gastrointestinal disorders …
resides in the human stomach and has been linked to a range of gastrointestinal disorders …
DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4 …
A calculation analysis on the molecular structure and energy of 4-methyl-3-[2-(4-nitrophenyl)-
1, 3-dioxo-2, 3-dihydro-1 H-isoindole-5-amido] benzoic acid (COD30) is carried out with the …
1, 3-dioxo-2, 3-dihydro-1 H-isoindole-5-amido] benzoic acid (COD30) is carried out with the …
Spectroscopic, computational investigation, anti-bacterial, docking and cytotoxicity studies on 7-hydroxycoumarin as potent anti-breast cancer agent
A Shiney, S Jeyavijayan, M Ramuthai - Journal of the Indian Chemical …, 2024 - Elsevier
hydroxycoumarin (7HC) has been calculated in this study utilizing the 6–311++ G (d, p)
basis set and the Becke-3-Lee-Yang-Parr density functional approaches. The fundamental …
basis set and the Becke-3-Lee-Yang-Parr density functional approaches. The fundamental …
Vibrational spectroscopic investigations, DFT computations, nonlinear optical and other molecular properties of 3-bromo-5-fluorobenzonitrile
S Jeyavijayan, E Gobinath… - Indian Journal of Pure & …, 2018 - op.niscpr.res.in
Abstract The FTIR and FT-Raman spectra of 3-bromo-5-fluorobenzonitrile (BFBN) have
been recorded in the regions 4000-400 cm-1 and 3500-400 cm-1, respectively. Utilizing the …
been recorded in the regions 4000-400 cm-1 and 3500-400 cm-1, respectively. Utilizing the …