Molecular Electrostatic Potentials

/pdf/drivers-challenges-and-emerging-technologies-for-35ob0m49.pdf

Drivers, challenges, and emerging technologies for desalination of high-salinity brines: A critical review

Development of artificial neural networks for performance prediction of a heat pump assisted humidification-dehumidification desalination system

An experimental investigation on a portable bubble basin humidification/dehumidification desalination unit utilizing a closed-loop pulsating heat pipe

A review of recent advances in adsorption desalination technologies

Air humidification-dehumidification process for desalination: A review

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literature procedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability, some geometrical parameters, natural charge and electrical potential of atoms, global hardness, electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltin dichloride were calculated. DFT calculations were performed at the B3LYP and B3PW91 methods with LanL2DZ basis set on the title compound. The title compound presents a total dipole moment of 4.2996 and 4.3235 Debye at the B3LYP and B3PW91 methods, respectively. Moreover, the HOMO– LUMO energy gap of 0.16988 and 0.17155 a.u. were obtained for the title compound using B3LYP and B3PW91 methods, respectively. The infrared spectrum of (C6H5CH2)2SnCl2 was studied and analyzed. A good correlation was found between calculated and experimental data. Characteristic vibrational bands of the dibenzyltin dichloride associated with the Sn-C and Sn-Cl stretching vibrations were also identified.

https://jptc.srbiau.ac.ir/article_5502_3cc38bc2ccaca8483c650bc0564543ff.pdf

Ir spectroscopic study and dft calculations on dibenzyltin dichloride

In this investigation, unsubstituted pyrazolin-3(5)-ones (MePzO= 3-methyl-5-pyrazolone, PrPzO= 3-propyl-5-pyrazolone and PhPzO= 3-phenyl-5-pyrazolone) have been synthesized. The synthesized compounds were also screened for their antibacterial activity against some Gram-positive and Gram-negative bacteria using agar well diffusion method. The compounds with different concentrations were prepared and the activity was determined by measuring the diameter of the inhibition zone (in mm). The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of the compounds were determined against six bacteria. The antibacterial activities were influenced functional groups (methyl, propyl and phenyl). PhPzO exhibited the strongest activity (MIC, 0.625 mg/mL; MBC, 2.5 mg/mL) against Bacillus subtilis .

/pdf/in-vitro-antimicrobial-evaluation-of-pyrazolone-derivatives-9jndmptnys.pdf

Leile Rahimi Ahar

Papers

Air humidification-dehumidification process for desalination: A review

Ir spectroscopic study and dft calculations on dibenzyltin dichloride

In vitro antimicrobial evaluation of pyrazolone derivatives