In this work, the thymoquinone (TQ)/hydroxypropyl-β-cyclodextrin (HPβ-CD) inclusion complex has been investigated employing quantum mechanical calculations in gas phase …
Abstract A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3‑chloro-N- cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
Experimental and theoretical investigations of a novel compound, Orphenadrinium dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational …
JS Al-Otaibi, YS Mary, YS Mary, R Yadav - Journal of Molecular Structure, 2021 - Elsevier
Pharmaceuticals are important in medical care because they improve life quality and extend life expectancy, particularly in chronic diseases. Pravadoline is a non-steroidal anti …
Z Ullh, JS Al-Otaibi, YS Mary, HW Kwon - Journal of Molecular Liquids, 2022 - Elsevier
Co-crystals are well-known for their applications in pharmaceutical chemistry. In this current manuscript, we have conducted a DFT analysis of two Co-Crystals of furosemide with …
Experimental techniques, such as vibrational spectroscopy (FT-IR and FT-Raman), UV– visible, thermal analysis (DSC), along with quantum chemical calculations based on density …
The present study accounts for the nonlinear optical behavior of para-aminobenzoic acid. The intramolecular charge transfer was established using electrostatic potential and …
The stability constants (β ij) and the thermodynamic parameters (ΔH°, ΔS° and ΔG°) of the complexes between diethyl phenyl (N-phenylsulfamoylamino) methyl phosphonate with Cu …
K Parimala - Journal of Molecular Modeling, 2023 - Springer
Context The molecular structure of the compound, spectroscopic investigations (FT-IR, FT- Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3, 6, 7, 8 …