Synthesis, spectroscopic, crystal structure, DFT, hirshfeld surface and molecular docking analysis of hexahydroquinoline derivative (HQ)
A Fatima, G Khanum, DD Agrawal… - Polycyclic Aromatic …, 2023 - Taylor & Francis
The synthesis of a HQ derivative using a one-pot multicomponent synthesis is reported.
Single crystal X-Ray diffraction at 293 K was used to characterize the material, which was …
Single crystal X-Ray diffraction at 293 K was used to characterize the material, which was …
Experimental spectroscopic, computational, hirshfeld surface, molecular docking investigations on 1H-Indole-3-Carbaldehyde
A Fatima, G Khanum, A Sharma, I Verma… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Abstract 1H-Indole-3-carbaldehyde (1H-I3A) was investigated experimentally by NMR (1H-
NMR and 13 C-NMR in solution form), FT-Raman, FT-IR, UV-Visible and quantum …
NMR and 13 C-NMR in solution form), FT-Raman, FT-IR, UV-Visible and quantum …
Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2, 4-dicarboxylate
A Fatima, G Khanum, SK Srivastava, I Verma… - Chemical Physics …, 2021 - Elsevier
Abstract Diethyl 5-amino-3-methylthiophene-2, 4-dicarboxylate (DAMC) was synthesized,
characterized, and investigated theoretically and by experimental spectroscopy. Surface …
characterized, and investigated theoretically and by experimental spectroscopy. Surface …
Deciphering non-covalent interactions of 1, 3-Benzenedimethanaminium bis (trioxonitrate): Synthesis, empirical and computational study
S Gatfaoui, N Issaoui, SA Brandán, M Medimagh… - Journal of Molecular …, 2022 - Elsevier
Benzenedimethanaminium bis (trioxonitrate), denoted by BD (NO 3) 2 was prepared and its
structure determined by X-ray crystallography. This compound solidifies into the triclinic …
structure determined by X-ray crystallography. This compound solidifies into the triclinic …
Unlocking the enigma: spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine
L-ornithine (APA) has been thoroughly investigated in quantum chemistry using vibrational
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …
Identification of 4-acrylamido-N-(pyridazin-3-yl) benzamide as anti-COVID-19 compound: a DFTB, molecular docking, and molecular dynamics study
N Sepay, S Chakrabarti, M Afzal, A Alarifi, D Mal - RSC advances, 2022 - pubs.rsc.org
Omicron is one of the variants of COVID-19 and continuing member of a pandemic. There
are several types of vaccines that were developed around the globe to fight against the …
are several types of vaccines that were developed around the globe to fight against the …
A highly sensitive triazole-based perfectly water soluble novel bis-Schiff base reversible fluorescent-colorimetric chemosensor for fast detection of Pb 2+ ions
V Sharma, S Savita, GK Patra - RSC advances, 2024 - pubs.rsc.org
A reversible fluorescent-colorimetric azino bis-Schiff base receptor for the detection of Pb2+
in aqueous medium has been developed for the first time. Receptor L exhibits an excellent …
in aqueous medium has been developed for the first time. Receptor L exhibits an excellent …
[HTML][HTML] Molecular docking and dynamic simulations of 2-phenoxyaniline and quantum computational, spectroscopic, DFT/TDDFT investigation of electronic states in …
phenoxyanline was thoroughly examined using several spectroscopy nuclear magnetic
resonance, IR, UV–vis, and quantum mechanical methodologies. DFT with basis set is …
resonance, IR, UV–vis, and quantum mechanical methodologies. DFT with basis set is …
Comprehensive analysis of 2, 5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole: X-ray crystal structure, spectral, computational, molecular properties, docking studies …
This study examines the features of 2, 5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole (DN1HP)
in terms of its structure, vibrations, electronic transition properties, biological activity, and …
in terms of its structure, vibrations, electronic transition properties, biological activity, and …
Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation
S Savita, VS Jeba Reeda, N Siddiqui, H Arora… - Spectroscopy …, 2024 - Taylor & Francis
The quantum chemical properties of 5-hydroxymethylfurfural were investigated using
Density Functional Theory alongside vibrational spectroscopy. Key outcomes included …
Density Functional Theory alongside vibrational spectroscopy. Key outcomes included …