作者: A. Szemik-Hojniak , I. Deperasińska , W.J. Buma , G. Balkowski , A.F. Pozharskii
DOI: 10.1016/J.CPLETT.2004.11.054
关键词: Time-dependent density functional theory 、 Atomic physics 、 Solvatochromism 、 Ground state 、 Proton 、 Density functional theory 、 Electronic structure 、 Charge (physics) 、 Chemistry 、 Molecule
摘要: Abstract The geometric and electronic structure of 1,8-bis(dimethylamino)-4-cyano-naphthalene (DMAN-CN) its mono-protonated cation (H + DMAN-CN) have been investigated by density functional theory (DFT) time dependent (TD-DFT) methods. Ground state geometry optimization leads to a significant structural asymmetry polarity both molecules. Vertical excitation energies oscillator strengths calculated for the lower-lying excited singlet states DMAN-CN are in excellent agreement with experimental absorption maxima n -hexane. Similarly, it is found that experimentally observed solvatochromic shifts favourably reproduced calculations. calculations reveal S 1 2 neutral molecule 3 characterised an asymmetric charge transfer, i.e., two dimethylamino groups contribute unequally transfer cyanonaphthalene moiety.