Photophysical properties of the 8-phenyl analogue of PM567: A theoretical rationalization |
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Authors: | Tandrima Chaudhuri Soumyaditya Mula Subrata Chattopadhyay Manas Banerjee |
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Institution: | 1. Department of Chemistry, Burdwan University, Golapbag, Burdwan 713104, West Bengal, India;2. Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India |
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Abstract: | 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. |
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