期刊
MOLECULAR PHYSICS
卷 108, 期 14, 页码 1817-1827出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2010.490796
关键词
ab initio; electronic structure; quantum chemistry; computational chemistry
资金
- CSIR, New Delhi
- DST-DFG
- DST, India
Time-dependent density functional theory combined with a polarized continuum model has been applied to study solvent effects on the geometrical and energetic properties, as well as the absorption and emission properties, of three tautomeric forms of N,N'-bis(salicylidene)-p-phenylenediamine (BSP). The calculated properties are in agreement with the available experimental data. It was observed that the solvent environment does not affect the vertical excitation energies significantly, whereas tautomerization strongly affects both the absorption and emission spectra of BSP.
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