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 characterization, biological activity and theoretical studies of (E)-N3-(2-chlorobenzylidene)-H-1, 2, 4-triazole-3, 5-diamine
M Pokharia, SK Yadav, H Mishra, N Pandey… - Journal of Molecular …, 2017 - Elsevier
Abstract The Schiff base (E)-N3-(2-chlorobenzylidene)-H-1, 2, 4-triazole-3, 5-diamine was
synthesised and characterized by FT-IR, Raman, 1 H & 13 C NMR, UV–Vis and mass …
synthesised and characterized by FT-IR, Raman, 1 H & 13 C NMR, UV–Vis and mass …
Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2, 3-dimethylphenyl) amino]-N'-[(E)-thiophen-2-ylmethylidene] benzohydrazide
Hydrazones are an important class of organic compounds, which exhibit large
pharmacological applications. Hydrazones have long been used for the synthesis of a wide …
pharmacological applications. Hydrazones have long been used for the synthesis of a wide …
Synthesis, experimental and theoretical characterization of (E)-2-((2, 3-dimethylphenyl) amino)-N'-(furan-2-ylmethylene) benzohydrazide
Hydrazone derivatives have drawn much attention because of their large pharmacological
applications. In the present work, the compound (E)-2-((2, 3-dimethylphenyl) amino)-N' …
applications. In the present work, the compound (E)-2-((2, 3-dimethylphenyl) amino)-N' …
Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) …
A Jeelani, S Muthu, B Narayana - Journal of Molecular Structure, 2021 - Elsevier
Density functional theory (DFT) approach has become the most cost-effective way to study
the molecular structure and has found wide applications related to vibrational spectral …
the molecular structure and has found wide applications related to vibrational spectral …
Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2, 1-benzothiazine based hydrazone derivatives
Benzothiazine-4 (3H)-one 2, 2-dioxide was synthesized through a multistep procedure
starting with methyl anthranilate. It was reacted with hydrazine monohydrate to form …
starting with methyl anthranilate. It was reacted with hydrazine monohydrate to form …
Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: a comparative experimental and DFT/TD-DFT exploration
In this work, we reported the synthesis of hydrazide derivatives namely; N'-(4-(prop-2-
ynyloxy) benzylidene) isonicotinohydrazide (1) and 4-methyl-N'-(4 (prop-2-ynyloxy) …
ynyloxy) benzylidene) isonicotinohydrazide (1) and 4-methyl-N'-(4 (prop-2-ynyloxy) …
Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2, 4-Dinitrophenyl) hydrazono) methyl) phenol-Potent drug anti-brain cancer
JNC Mishma, VB Jothy, B Narayana… - Journal of Molecular …, 2023 - Elsevier
The agrochemical and pharmaceutical sectors have relied heavily on heterocyclic aromatic
compounds. This work comprises the synthesis and investigation of a hydrazine derivative …
compounds. This work comprises the synthesis and investigation of a hydrazine derivative …
Quantum chemical characterization of N-(2-hydroxybenzylidene) acetohydrazide (HBAH): A detailed vibrational and NLO analysis
The molecular modeling of N-(2-hydroxybenzylidene) acetohydrazide (HBAH) was carried
out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The …
out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The …
Synthesis, molecular structure, spectral analysis and cytotoxic activity of two new aroylhydrazones
RK Singh, AK Singh, S Siddiqui, M Arshad… - Journal of Molecular …, 2017 - Elsevier
Two new aroylhydrazones viz 4-nitro-N′-(1-(pyridin-2-yl) ethylidene) benzohydrazide,
NPHY (4) and 4-nitro-N′-(1-(thiophen-2-yl) ethylidene) benzohydrazide, NPHT (5) have …
NPHY (4) and 4-nitro-N′-(1-(thiophen-2-yl) ethylidene) benzohydrazide, NPHT (5) have …