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Investigations substituent effect on structural, spectral and optical properties of phenylboronic acids
(2021)
Ortho- and para-substituent arylboronic acid are investigated. Geometric structure and structural proper- ties of these compounds are done. IR and NMR spectrum are calculated for the spectral characterizations. Contour ...
Experimental and in silico studies of dichloro- tetrakis (1H-pyrazole)-cobalt(II): Structural description, photoluminescent behavior and molecular docking
(2021)
A novel pyrazole-based Co(II) complex, namely dichloro-tetrakis(1H-pyrazole)-cobalt(II), was synthesized
and characterized. Its X-ray crystal structure showed that it crystallizes in the monoclinic C 2/ c space
group ...
Scale factor database for the vibration frequencies calculated in M06-2X, one of the DFT methods
(2021)
Vibrational scale factors were determined for the M06-2X method. The calculated scale factors were supported
statistically. The main objective is to determine the concordance between frequencies. Descriptive statistics ...
pH-controlled charge transfer sensitive 2-aminobenzimidazole modified poly(styrene-co-maleic anhydride) copolymer for selective extraction, pre-concentration and determination of trace Hg2+ and CH3Hg+ in vinegar by combination of ultrasound assisted-cloud point extraction with UV-VIS spectrophotometry
(2022)
In this study, a separation/pre-concentration procedure, ultrasound assisted-cloud point extraction with modified
2-aminobenzimidazole (2-ABzI), was developed for the extraction of trace Hg2+ and CH3Hg+ and from
vinegar ...
Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals
(2023)
Naturally occurring flavonoids, naringenin (N) and hesperetin (H), weretheoretically investigated for their ability to scavenge nitric oxide, peroxy,and methoxy radicals in gas, water, and benzene solvent ...