Theoretical Study of Benzothiazole and Its Derivatives: Molecular Structure, Spectroscopic Properties, NBO, MEP and TD-DFT Analyses
K Abdoulaye, BA Lucie… - Journal of …, 2024 - publications.article4sub.com
Benzothiazole (BTH) and its derivatives are organic molecules with biologic actions.
Because of their many applications, they are produced on a massive scale and used in a …
Because of their many applications, they are produced on a massive scale and used in a …
[PDF][PDF] In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3. 4-thiadiazole derivatives
The equilibrium geometries of 1, 3, 4-thiadiazole derivatives have been determined and
analyzed at DFT level employing B3LYP/6-31G (d) basis set. The molecular electrostatic …
analyzed at DFT level employing B3LYP/6-31G (d) basis set. The molecular electrostatic …
Examinations directed to characterization within the framework of spectroscopic and DFT approach on the structural isomer of the pyridine substituted thiazole
S Eryılmaz, E Mısır - Journal of Molecular Structure, 2021 - Elsevier
In the present paper, we reported the synthesis of two structural isomers of pyridine-
substituted thiazole having heterocyclic moieties, characterized by XRD, FT-IR, NMR, UV …
substituted thiazole having heterocyclic moieties, characterized by XRD, FT-IR, NMR, UV …
Quantum chemical calculation for synthesis some thiazolidin-4-one derivatives
In this study, outline the synthesis and spectroscopic characterization of novel 2-imino-
thiazolidin-4-one derivatives. The synthesis process is divided into three main parts. Firstly …
thiazolidin-4-one derivatives. The synthesis process is divided into three main parts. Firstly …
DFT computational insights into structural, electronic and spectroscopic parameters of 2-(2-Hydrazineyl) thiazole derivatives: a concise theoretical and experimental …
VA Adole, TB Pawar, BS Jagdale - Journal of Sulfur Chemistry, 2021 - Taylor & Francis
It has been uncovered that compounds containing thiazole moiety display noteworthy
biological properties, which have attracted the attention of many researchers in chemical …
biological properties, which have attracted the attention of many researchers in chemical …
Casting light on synthetic, SC-XRD and quantum mechanical studies for 2, 1-benzothiazine based bis-adducts
A series of new bis-adducts, based on 2, 1-benzothiazine 2, 2-dioxide heterocyclic ring
system were prepared. The precursor compound, 1-benzyl-2, 1-benzothiazin-4 (3H) one 2, 2 …
system were prepared. The precursor compound, 1-benzyl-2, 1-benzothiazin-4 (3H) one 2, 2 …
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 …
[PDF][PDF] Chemical Physics Impact
In the present work, formic acid was used as a low-cost and eco-friendly catalyst to
synthesize 2-(2-hydroxyphenyl) benzothiazole (HB) through a cycloaddition process in a …
synthesize 2-(2-hydroxyphenyl) benzothiazole (HB) through a cycloaddition process in a …
[PDF][PDF] Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on …
M Sheikhi, S Shahab - Journal of Physical & Theoretical Chemistry, 2016 - sid.ir
In the present work, the quantum theoretical calculations of the molecular structure of the 1-
(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are …
(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are …
Investigations on spectroscopic characterizations, molecular docking, NBO, drug-Likeness, and ADME properties of 4H-1, 2, 4-triazol-4-amine by combined …
S Celik, S Yurdakul - European Journal of Chemistry, 2021 - eurjchem.com
In this study, the spectroscopic characterization, frontier molecular orbital analysis, and
natural bond orbital analysis (NBO) analysis were executed to determine the movement of …
natural bond orbital analysis (NBO) analysis were executed to determine the movement of …