title: Charge transfer in the electron donor-acceptor complexes of a meso-phenol BODIPY dye with chloranils and fullerenes.
abstract: UV-Vis spectral investigations of electron donor-acceptor complexes of laser dye 2,6-Diethyl-4,4-difluoro-1,3,5,7-tetramethyl-8-(4'-hydroxyphenyl)-4-bora-3a,4a-diaza-s-indecene (1c) with chloranils and fullerenes are reported in toluene medium. Well defined charge transfer (CT) absorption bands have been located in the visible region. Oscillator strengths, transition dipole and resonance energies of the CT complexes have been estimated. Vertical ionization potential of 1c has been determined utilizing Mulliken's equation. A possible mechanism for the interaction between electronic subsystems of chloranils, [60]- and [70]fullerenes with three different BODIPY dyes (1a, 1b and 1c shown in Fig. 1) have been discussed in comparing the parameters like degree of charge transfer and binding constant in nonpolar toluene. Comparison of 1c complexes is done with DFT/B3LYP/6-31G optimized gas phase geometries.
authors.affiliation: Department of Chemistry, Dr. Bhupendranath Dutta Smriti Mahavidyalaya, Burdwan 713 407, India.
authors.forename: Animesh
authors.initials: A
authors.lastname: Karmakar
authors.affiliation: Department of Chemistry, Dr. Bhupendranath Dutta Smriti Mahavidyalaya, Burdwan 713 407, India. Electronic address: tanchem_bu@yahoo.co.in.
authors.forename: Tandrima
authors.initials: T
authors.lastname: Chaudhuri
authors.affiliation: Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India.
authors.forename: Soumyaditya
authors.initials: S
authors.lastname: Mula
authors.affiliation: Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India.
authors.forename: Subrata
authors.initials: S
authors.lastname: Chattopadhyay
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D002703:Chloranil / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D004579:Electron Transport; D037741:Fullerenes / Q000737:chemistry*; D008958:Models, Molecular; D019800:Phenol / Q000737:chemistry*
chemical_list: C095489:4,4-difluoro-4-bora-3a,4a-diaza-s-indacene; D001896:Boron Compounds; D004396:Coloring Agents; D037741:Fullerenes; D002703:Chloranil; D019800:Phenol
keywords: BODIPY dye; Binding constant; CT band; DFT; Vertical ionization potential