The three-dimensional structure of an optically active substituted s-triazine derivative, 2-chloro-4-methoxy-6-[(R)-1-phenylethylamino]-1,3,5- triazine, has been studied by conformational analysis using density functional theory (DFT) both in vacuo and in acetonitrile solution in the polarizable continuum model integral equation formalism framework. Time-dependent DFT methods have been used to investigate the molecular electronic CD and absorption UV spectra. Comparison with experimental results allowed the reliability of the theoretical predictions to be enhanced and suggested a possible interpretation of the measured data.
A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine
Alagona G;Ghio C;Monti S
2007
Abstract
The three-dimensional structure of an optically active substituted s-triazine derivative, 2-chloro-4-methoxy-6-[(R)-1-phenylethylamino]-1,3,5- triazine, has been studied by conformational analysis using density functional theory (DFT) both in vacuo and in acetonitrile solution in the polarizable continuum model integral equation formalism framework. Time-dependent DFT methods have been used to investigate the molecular electronic CD and absorption UV spectra. Comparison with experimental results allowed the reliability of the theoretical predictions to be enhanced and suggested a possible interpretation of the measured data.File in questo prodotto:
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