title: Photophysical properties of the 8-phenyl analogue of PM567: a theoretical rationalization.
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.
authors.affiliation: Department of Chemistry, Burdwan University, Golapbag, Burdwan 713104, West Bengal, India.
authors.forename: Tandrima
authors.initials: T
authors.lastname: Chaudhuri
authors.forename: Soumyaditya
authors.initials: S
authors.lastname: Mula
authors.forename: Subrata
authors.initials: S
authors.lastname: Chattopadhyay
authors.forename: Manas
authors.initials: M
authors.lastname: Banerjee
mesh_terms: D004396:Coloring Agents / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry*; D010777:Photochemistry; D011162:Porphobilinogen / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*
chemical_list: D004396:Coloring Agents; D010636:Phenols; D012997:Solvents; C483535:pyrromethene 567; D011162:Porphobilinogen