Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N …
In this research, we have compared theoretical and experimental results such as the
molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1 H and 13 C …
molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1 H and 13 C …
[HTML][HTML] Recent advances in 1, 4-benzoquinone chemistry
I Abraham, R Joshi, P Pardasani… - Journal of the Brazilian …, 2011 - SciELO Brasil
1, 4-Benzoquinones are ubiquitous in nature and can be synthesized by diverse strategies.
Recent developments on their synthetic methodologies, cycloaddition reactions …
Recent developments on their synthetic methodologies, cycloaddition reactions …
Experimental, computational analysis of Butein and Lanceoletin for natural dye-sensitized solar cells and stabilizing efficiency by IoT
The thoughtful implementation of Internet of Things (IoT) expertise to sustainable progress in
environment friendly renewable energy sector is significant for future energy conversion …
environment friendly renewable energy sector is significant for future energy conversion …
Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2 …
P Manjusha, JC Prasana, S Muthu… - Computational Biology and …, 2020 - Elsevier
(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole (1EMI) C 8 H 13 N 3 O 4 S also known as
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Lower rim thiacalixarenes derivatives incorporating multiple coordinating carbonyl groups: Synthesis, characterization, ion-responsive ability and DFT computational …
A Abdou, OA Omran, JH Al-Fahemi, RS Jassas… - Journal of Molecular …, 2023 - Elsevier
Three novel tetra substituted p‑tert-butylthiacalix [4] arene derivatives (3, 4, and 5) with five
coordinating carbonyl groups at the lower rims were synthesized. Accordingly, diethyl tetra-t …
coordinating carbonyl groups at the lower rims were synthesized. Accordingly, diethyl tetra-t …
Synthesis, growth, structural, spectroscopic, optical, thermal, DFT, HOMO–LUMO, MEP, NBO analysis and thermodynamic properties of vanillin isonicotinic hydrazide …
M Buvaneswari, R Santhakumari, C Usha… - Journal of Molecular …, 2021 - Elsevier
The work is aimed to present the synthesis and physical analysis of vanillin isonicotinic
hydrazide (VINH), an organic single crystal, produced by the method of slow evaporation at …
hydrazide (VINH), an organic single crystal, produced by the method of slow evaporation at …
Computational investigation of bioactive 2, 3-diaryl quinolines using DFT method: FT-IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical …
Quinoline derivatives are widely utilized in a variety of applications, including medicine and
materials. In this work our previously developed bioactive fluorine-containing 2, 3 …
materials. In this work our previously developed bioactive fluorine-containing 2, 3 …
[HTML][HTML] Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET …
The mpox (previously monkeypox) outbreak in more than 100 non-endemic countries in
2022 posed a serious global health concern. Mpox is emerging as a global public health …
2022 posed a serious global health concern. Mpox is emerging as a global public health …
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 …
Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal …
Abstract (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide (3E4H4FB)
single crystal was obtained by recrystallization method. Single-crystal X-ray diffraction …
single crystal was obtained by recrystallization method. Single-crystal X-ray diffraction …