title: Toward fully nonempirical simulations of optical band shapes of molecules in solution: a case study of heterocyclic ketoimine difluoroborates.
abstract: This study demonstrates that a hybrid density functional theory/molecular mechanics approach can be successfully combined with time-dependent wavepacket approach to predict the shape of optical bands for molecules in solutions, including vibrational fine structure. A key step in this treatment is the estimation of the inhomogeneous broadening based on the hybrid approach, where the polarization between solute and atomically decomposed solvent is taken into account in a self-consistent manner. The potential of this approach is shown by predicting optical absorption bands for three heterocyclic ketoimine difluoroborates in solution.
authors.forename: Robert
authors.initials: R
authors.lastname: Zaleśny
authors.forename: N Arul
authors.initials: NA
authors.lastname: Murugan
authors.forename: Faris
authors.initials: F
authors.lastname: Gel'mukhanov
authors.forename: Zilvinas
authors.initials: Z
authors.lastname: Rinkevicius
authors.affiliation: §Faculty of Chemical Technology and Engineering, UTP University of Science and Technology, Seminaryjna 3, PL-85326 Bydgoszcz, Poland.
authors.forename: Borys
authors.initials: B
authors.lastname: Ośmiałowski
authors.affiliation: ∥Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wyb. Wyspiańskiego 27, PL-50370 Wrocław, Poland.
authors.forename: Wojciech
authors.initials: W
authors.lastname: Bartkowiak
authors.forename: Hans
authors.initials: H
authors.lastname: Ågren
mesh_terms: D001881:Borates / Q000737:chemistry*; D002725:Chloroform / Q000737:chemistry; D004126:Dimethylformamide / Q000737:chemistry; D006571:Heterocyclic Compounds / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D012996:Solutions / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D013057:Spectrum Analysis; D014732:Vibration; D058067:Wavelet Analysis
chemical_list: D001881:Borates; D006571:Heterocyclic Compounds; D012996:Solutions; D012997:Solvents; D002725:Chloroform; D004126:Dimethylformamide