A DENSITY FUNCTIONAL THEORY STUDY ON STRUCTURE AND PROPERTIES OF BENZENE AND BORAZINE-BASED CHROMOPHORES
Density functional theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of borazine-based chromophores at B3LYP/ 6-311G(d,p) level. We studied the effects of various donor and acceptor substituents (H, F, Cl, B...
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| Langue: | English |
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Sociedad Chilena de Química
2014
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| Accès en ligne: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400008 |
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