share
Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (22): 2273-2277. Previous Articles Next Articles
Full Papers
许婧,李运奎,朱权*,傅克祥,李象远*
投稿日期:
修回日期:
发布日期:
通讯作者:
基金资助:
水合电子吸收光谱和解离能的溶剂效应;非平衡溶剂化的量子力学/分子动力学方法研究
XU Jing, LI Yun-Kui, ZHU Quan, FU Ke-Xiang, LI Xiang-Yuan
Received:
Revised:
Published:
Share
Based on the new electrostatic solvation energy expression of the nonequilibrium state by means of dielectric continuum theory and constrained equilibrium method, a novel formula for the absorption/emission spectral shift is deduced within the dipole-in-a-sphere approximation. The absorption spectra in the electronic transition of three tautomers: pyridazine, pyrimidine and pyrazine in vacuum and the dipole moments of the tautomers in five polar solvents are calculated at the level of CASSCF(6,5)/6-31++G**. The variation tendency of the blue shifts in the transition, due to the variational dipole moments of solutes and polarities of solvents, is discussed.
Key words: nonequilibrium solvation, constrained equilibrium, diazine, absorption spectra, spectral shift
XU Jing, LI Yun-Kui, ZHU Quan, FU Ke-Xiang, LI Xiang-Yuan. Effect of the Solute and Solvent s Polarity on the Absorption Spectra Shift of Diazine Tautomers[J]. Acta Chimica Sinica, 2010, 68(22): 2273-2277.
Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks