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Could boron-containing compounds (BCCs) be effective against SARS-CoV-2 as anti-viral agent?
(2021)
BACKGROUND: Seven dioxaborole compounds are investigated in this study. Structural and spectral
characterizations are done at the M062X/6-31+G(d,p) level in water. Active sites of these compounds are
determined by contour ...
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 ...
Could boron compounds be effective against SARS-CoV-2?
(2021)
BACKGROUND: Seven dioxaborole compounds are investigated in this study. Structural and spectral
characterization is done at M062X/6-31+G(d,p) level in the water. Active sites of these compounds are
determined using ...
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 ...