TY - JOUR
T1 - Solvent effect on UV/Vis absorption and emission spectra in aqueous solution based on a modified form of solvent reorganization energy
AU - Ren, HaiSheng
AU - Ming, MeiJun
AU - Zhu, Jun
AU - Ma, Jian Yi
AU - Li, Xiang Yuan
N1 - Funding Information:
This work is supported by the National Natural Science Foundation of China ( 20903067 ), and faculty startup Fund of Sichuan University ( 2082204154001 ).
PY - 2013
Y1 - 2013
N2 - In this Letter, novel form of solvatochromic shifts for absorption and emission spectra are proposed. As a typical test, the lowest transitions of s-trans-acrolein in aqueous solution are investigated. The obtained absorption solvent shift of 0.22 eV is in good agreement with the experimental value of 0.20 eV. In addition, we predict emission solvent shift of -0.16 eV. This value seems more reasonable comparing with the value of -0.12 eV by the traditional theory. The contributions to the shift are discussed and electrostatic polarization components are found to be crucial for electronic spectra of acrolein in water. Crown
AB - In this Letter, novel form of solvatochromic shifts for absorption and emission spectra are proposed. As a typical test, the lowest transitions of s-trans-acrolein in aqueous solution are investigated. The obtained absorption solvent shift of 0.22 eV is in good agreement with the experimental value of 0.20 eV. In addition, we predict emission solvent shift of -0.16 eV. This value seems more reasonable comparing with the value of -0.12 eV by the traditional theory. The contributions to the shift are discussed and electrostatic polarization components are found to be crucial for electronic spectra of acrolein in water. Crown
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U2 - 10.1016/j.cplett.2013.07.079
DO - 10.1016/j.cplett.2013.07.079
M3 - Article
AN - SCOPUS:84962368267
SN - 0009-2614
VL - 583
SP - 213
EP - 217
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -