The wavenumbers, molecular structure, molecular electrostatic potential, nonlinear optical
properties and natural bond orbital analysis of a thiourea derivative, 1-(3, 4-dichlorophenyl) …

Abstract A derivative of naphthaquinone, 2-((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-
pyrazol-4-yl) amino) naphthalene-1, 4-dione (DPDHN) was synthesized from lawsone by …

This work analyzed the effect of infrared roasting at 100, 150, and 200° C on the main
physical and chemical changes of cocoa. Raw and roasted cocoa were analyzed using …

Abstract N-[2-(2-bromophenyl)-1, 3-benzoxazol-5-yl]-2-phenylacetamide (NBBPA) was
synthesized in this study as an original compound in order to evaluate its antibacterial …

Using density functional theory technique in the B3LYP approximation and cc-pVDZ (5D, 7F)
basis set, the molecular structural parameters and vibrational wave numbers of two …

The title compound 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl) phenyl] thiourea (ANF-
2) was synthesized and structurally characterized by single crystal XRD. The optimized …

Through an alternative scheme of representation of energy as a function of the number of
electrons, and using the canonical ensemble model, a new electrophilicity descriptor was …

The present work reports the application of density functional theory (DFT) at B3LYP with
various basis sets which provide the relationship between the structural and spectral …

Benzotriazole (BTA) is a common corrosion inhibitor in chemical mechanical polishing
(CMP). It is also the main pollutant to be removed in post CMP cleaning. In this paper, a new …

Favipiravir is a broad spectrum antiviral drug that has shown activity against many viruses.
Sequel to the recent outbreak of COVID-19, favipiravir is investigated as one of the potential …