Abstract Density Functional Theory (DFT) and Hartree-Fock (HF) approaches were used to
study the spectroscopic, pharmacological and other molecular properties of structural …

Isatin compounds' intriguing biological potential has captivated chemists' interest. A
synthetic (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one (3CF4I) containing isatin …

The present study pursues a quantum computational audit on the structural, electronic traits,
vibrational (FT-IR, FT-Raman), topological aspects and bioactivity analysis of Flufenoxuron …

This paper deals with combined theoretical and experimental study of geometric, electronic
and vibrational properties of 2-chlorothioxanthone (CTX) molecule which is potential …

Abstract The FT-IR and FT-Raman spectra of Ambroxol are recorded in the region 4000–450
cm− 1 and 4000–50 cm− 1 respectively. Theoretical calculations were performed by density …

Abstract Base pairs of 4-amino-3-nitrobenzonitrile (4A-3NBN) molecule with uracil, thymine
and cytosine nucleobases were optimized and compared to natural Watson-Crick (WC) …

1, 2, 3-triazole skeleton is a valuable building block for the discovery of new promising
anticancer agents. In the present work, the molecular structure of the synthesized anticancer …

The experimental and theoretical study of 4-Formyl Phenyl Boronic Acid Pinacol Ester
(4FPBAPE) molecule were performed in this work. 1 H, 13 C NMR and UV–Vis spectra were …

Quantum chemical calculation was correlated with geometrical structure and total energy of
fluoxetine and its five derivatives. Theoretical vibrational frequencies and geometric …

This paper offers a simple, low-cost, and effective method to prepare high-performance
dielectric elastomer. 4-chorophenethyl alcohol as dipole functionalizes crosslinker and then …