In:
Journal of Porphyrins and Phthalocyanines, World Scientific Pub Co Pte Ltd, Vol. 22, No. 08 ( 2018-08), p. 670-678
Abstract:
Because of the unique physical, chemical and optical characteristics of boron subphthalocyanine chloride, it has been widely applied in different research fields and attracted global researchers. Deep insight into its UV-vis spectrum is required to understand the mechanism of the photon absorption of boron subphthalocyanine chloride in its condensed phase. In the present work, we utilize generalized Kohn–Sham density functionals with a non-equilibrium solvation model to simulate the UV-vis spectra of boron subphthalocyanine chloride in different solvents. Without considering the first solvation shell, we find that the slopes of lines drawn with [Formula: see text]B97XD and CAM-B3LYP results vs. experimental absorption wavelengths are close to 1.0 and root–mean–square deviations are less than 40 nm. We also find that the inclusion of the first solvation shell surrounding boron subphthalocyanine chloride monomers generally makes the calculated results worse. Finally, we discover that the simulated results overestimate oscillator strength of electronic absorption spectra in the ultraviolet region with respect to experimental spectra. These results imply that it may be important to consider the aggregation of solute molecules in order to understand the electronic absorption spectra of subPC in solution
Type of Medium:
Online Resource
ISSN:
1088-4246
,
1099-1409
DOI:
10.1142/S1088424618500499
Language:
English
Publisher:
World Scientific Pub Co Pte Ltd
Publication Date:
2018
