Browsing Chemistry & Earth Sciences by Subject "NBO"
Now showing items 1-5 of 5
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Computational study on the mechanism of the photouncaging reaction of vemurafenib: Toward an enhanced photoprotection approach for photosensitive drugs
( Multidisciplinary Digital Publishing Institute (MDPI) , 2021 , Article)The photochemical behavior of the photosensitive first-line anticancer drug vemurafenib (VFB) is of great interest due to the impact of such behavior on its pharmacological activity. In this work, we computationally ... -
Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base
( Springer Verlag , 2017 , Article)A new compound based on the D-π-A concept, where D = dimethylamino-phenyl and A = naphthoic acid, separated by an imine motif, was designed, synthesized and characterized. The spectral, energetics, and structural characteristics ... -
Physicochemical Properties of Derivatives of N,N-Dimethylamino–cyclic–chalcones: Experimental and Theoretical Study
( Wiley-Blackwell , 2016 , Article)A series of three N,N-dimethyl-amino-cyclic-chalcones chromophores of the D-π-A type (1-3) where, (Donor= N,N-dimethyl-aniline) and Acceptor= indan-1-one (1), 3,4-dihydro-2H-naphthalen-1-one (2) and 3,4,5-tetrahydro-benz ... -
Synthesis, Vibrational (IR), Thermal analysis and Quantumchemical Study of a Series of Cyclic Chalcones
( Wiley-Blackwell , 2016 , Article)In this work, the influence of expanding the cyclic ring (adding methylene group) on the properties of three dimethylamino chalcones derivatives (1-3), is addressed, using a combined experimental (vibrational spectra (IR), ... -
The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents
( NLM (Medline) , 2019 , Article)In this study, a D-A cycloalkanone (K1) has been investigated by steady state absorption and fluorescence in neat solvents and in three binary mixtures of nonpolar aprotic/polar protic, polar aprotic/polar protic, and polar ...