Browsing by Subject "DFT calculations"
Now showing items 1-6 of 6
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(2005)The regioselective [2+2] cycloaddition of a substituted benzyne possessing a fused four-membered ring to a ketene acetal has been theoretically studied. This cycloaddition presents a two-step mechanism that is initiated ...
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(Scholars Research Library, 2016)A Density Functional Theory study was carried out to find relationships between the electronic/molecular structure of a group of pyrazalone-quinazolone hybrids and their inhibition of human 4-hydroxyphenylpyruvate dioxygenase ...
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(Elsevier Ltd, 2017)© 2017 Elsevier B.V. In this work, the linear and nonlinear optical properties of a series of octupolar Zn(II) complexes with highly aromatic polypyridine ligands are investigated. The effect of the metal center on the ...
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(2011)Infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of 3-(1-phenylpropan-2-ylamino)propanenitrile (fenproporex) have been recorded. Density functional theory (DFT) with the B3LYP functional was used for ...
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(Wiley, 2017)The mechanism of the cyclization step of the Pictet-Spengler reaction between acetaldehyde and dopamine to give salsolinol and isosalsolinol was studied computationally, using density functional theory. The preferential ...
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(2012)Infrared and Raman spectra of O,O-dimethyl S- methylcarbamoylmethylphosphorodithioate, dimethoate, have been recorded. Density functional theory, DFT, with the B3LYP functional was used for the optimization of the ground ...