Phthalic anhydride (PA): a valuable substrate in organic transformations

K Nikoofar, M Sadathosainy - RSC advances, 2023 - pubs.rsc.org
This review has been centralized on applications of phthalic anhydride (PA) as a valuable
and significant heterocyclic substrate in two-and multicomponent organic reactions. The …

Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2, 6 …

FM Manhas, A Fatima, I Verma, N Siddiqui… - Journal of Molecular …, 2022 - Elsevier
Abstract PDD (pyridine-2, 6-dicarbonyl dichloride) has been explored both experimentally
and theoretically. Pyridines and their analogues are heterocyclic nitrogenous compounds …

DFT, molecular docking, molecular dynamics simulation, MMGBSA calculation and hirshfeld surface analysis of 5-sulfosalicylic acid

A Fatima, H Arora, P Bhattacharya, N Siddiqui… - Journal of Molecular …, 2023 - Elsevier
Experimental studies were conducted on 5-Sulfosalicylic Acid (5-SSA) using NMR (1Hsingle
bondNMR and 13 Csingle bondNMR), FT-IR, UV–Visible, and quantum chemical methods …

Synthesis, single crystal X-ray, DFT, Hirshfeld surface and molecular docking studies of 9-(2, 4-dichlorophenyl)-4a-hydroxy-tetramethyl-octahydro-1H-xanthene-1, 8 …

A Fatima, G Khanum, A Sharma, N Siddiqui… - Journal of Molecular …, 2022 - Elsevier
The synthesis and crystal structures of a 9-(2, 4-dichlorophenyl)-4a-hydroxy-tetramethyl-
octahydro-1H-xanthene-1, 8 (2H)-dione are described (DCX). Single crystal X-ray diffraction …

Experimental spectroscopic, structural (monomer and dimer), molecular docking, molecular dynamics simulation and hirshfeld surface analysis of 2-amino-6 …

A Fatima, M Singh, KM Abualnaja… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Amino-6-methylpyridine (2-AMP) was investigated experimentally using FT-IR, 1H, NMR,
and UV-Vis spectra, as well as theoretically using DFT calculations. The quantum …

Synthesis, spectroscopic characterization, single-crystal structure, hirshfeld surface analysis, and antimicrobial studies of 3-acetoxy-2-methylbenzoic anhydride

S Çakmak, S Kansiz, M Azam, A Veyisoglu… - ACS …, 2022 - ACS Publications
We report a novel anhydride derivative, 3-acetoxy-2-methylbenzoic anhydride (AMA),
obtained from the interaction of 3-acetoxy-2-methylbenzoyl chloride with 3-acetoxy-2 …

Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking …

K Garima, A Fatima, K Pooja, S Savita… - Polycyclic Aromatic …, 2023 - Taylor & Francis
The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO)
analyses for 3-Methylpyridine were performed by B3LYP/6–311++ G (d, p) functional …

Synthesis, crystal structure, spectroscopic characterization, DFT calculations, Hirshfeld surface analysis, molecular docking, and molecular dynamics simulation …

Y Ait Elmachkouri, E Irrou, AA Thiruvalluvar… - Journal of …, 2024 - Taylor & Francis
A series of new pyrazolopyranopyrimidine derivatives (3-9) were synthesized from 5-amino-
2, 4-dihydro-3-methyl-4-phenylpyrano-[2, 3-c] pyrazole-5-carbonitrile (2) by multicomponent …

X-ray diffraction, structural analysis, quantum reactivity studies, molecular interactions, spectroscopic insights and antiepileptic activities of [Cu (C7N4H8O2) 2 (NO3) …

W Nbili, RA Timothy, GI Abubakar, H Louis… - Journal of Molecular …, 2024 - Elsevier
Epilepsy is a neurological disorder which is attributed to unprovoked recurrent seizures. It is
a dangerous disease that affects men, women and children of all ages. This present …

Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-benzimidazol-1-yl)-methyl] benzoic acid

G Khanum, A Ali, S Shabbir, A Fatima, N Alsaiari… - Crystals, 2022 - mdpi.com
Experimental and theoretical investigations on the optimized geometrical structure,
electronic and vibrational features of 2-[(1H-benzimidazol-1-yl)-methyl] benzoic acid are …