Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.

Context: This study delves into hole-electron transport and distribution properties inherent in mono-brominated dibenzofuran (DBF) and dibenzothiophene (DBT) isomers. As determined by frontier molecular orbitals, all brominated structures have narrower bandgaps than their primary structures. The TD-DFT calculation showed that 2BDBT had the highest absorption wavelength of all molecules at 315.

Physico-chemical studies on binary aqueous solutions of Anti-Viral Influenza drugs.

The ultrasonic velocity, density, viscosity and absorption have been measured for solution of Influenza Anti-Viral drugs (Amantadine and Oseltamivir) are presented at room temperature 303K. By taking measurements of Anti Influenza Viral drugs at 0.2, 0.

DFT simulations and vibrational analysis of FT-IR and FT-Raman spectra of 2,4-diamino-6-hydroxypyrimidine.

Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 2,4-diamino-6-hydroxypyrimidine (2,4DA6HP) were carried out by using ab initio HF and density functional theory (DFT/B3LYP) method using 6-311G(d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental X-ray data. The best level of theory in order to reproduce the experimental wavenumbers is B3LYP method with the 6-311G(d,p) basis set.