Electronic Structure of some A3 Adenosine-Receptor Antagonist——A Structure Activity Relationship
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چکیده
منابع مشابه
Electronic Structure of some A3 Adenosine-Receptor Antagonist - - A Structure Activity Relationship
DFT quantum chemical computations have been carried out at the B3LYP/6-31G(d) level. Full geometry optimization has been performed and equilibrium geometries for a new series of phenyl thiazoles have been located. Ground state electronic properties, charge density distributions, dipole moments and its components have been calculated and reported. Effect of substituents on the geometry and on th...
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The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
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ژورنال
عنوان ژورنال: Journal of Quantum Information Science
سال: 2011
ISSN: 2162-5751,2162-576X
DOI: 10.4236/jqis.2011.11004