Department of Chemistry, Burdwan University, Golapbag, Burdwan 713104, West Bengal, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Feb;75(2):739-44. doi: 10.1016/j.saa.2009.11.048. Epub 2009 Nov 24.
The absorption and emission spectroscopic investigations of the C-8-phenyl substituted analogue of the pyrromethene dye PM567 in various polar, non-polar as well as protic and aprotic solvents are reported. The solvatochromic shifts of the spectral bands were studied in a multitude of polar, non-polar and protic, aprotic solvents followed by a multilinear regression in which several solvent parameters were simultaneously analysed. Comparison of the experimental results with those obtained by gas phase ab initio computation with CIS, TD-HF and TD-DFT theories using 6-31G* basis set reveal an overestimation of the experimentally measured excitation parameters by all these theoretical models. However, the trends in the experimental results agree with those calculated theoretically.
报告了 C-8-苯基取代吡咯并[3,4-b]吡咯-5,6-二酮（PM567）染料类似物在各种极性、非极性以及质子性和非质子性溶剂中的吸收和发射光谱研究。研究了光谱带的溶剂致变色位移在多种极性、非极性和质子性、非质子性溶剂中，然后进行多元线性回归，同时分析了多个溶剂参数。将实验结果与气相从头算计算的实验结果进行比较，使用 CIS、TD-HF 和 TD-DFT 理论，使用 6-31G*基组，所有这些理论模型都高估了实验测量的激发参数。然而，实验结果的趋势与理论计算的结果一致。
