Origin of the Q-band splitting in the absorption spectra of aluminum phthalocyanine chloride
2007 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 438, no 1-3, 36-40 p.Article in journal (Refereed) Published
The Q-band of aluminum phthalocyanine chloride (AlPcCl) shows experimentally distinct splitting in the aqueous solution. Time-dependent density functional theory calculations with inclusion of polarizable continuum model have been performed to reveal the origin of this splitting. It is found that the spectral splitting caused by the formation of dimers and interaction with two water molecules are much smaller than what was predicted by previous semi-empirical study. Our calculations indicate that the experimentally observed large Q-band splitting can be explained by considering the geometrical distortions that are associated with changes of bonds between carbon and nitrogen atoms.
Place, publisher, year, edition, pages
2007. Vol. 438, no 1-3, 36-40 p.
Carbon; Chemical bonds; Dimers; Molecular dynamics; Nitrogen; Quantum theory; Spectrum analysis; Aluminum phthalocyanine chloride; Nitrogen atoms; Q-band splitting; Water molecules; Aluminum compounds
IdentifiersURN: urn:nbn:se:kth:diva-6974DOI: 10.1016/j.cplett.2007.02.048ISI: 000245776300007ScopusID: 2-s2.0-84962429310OAI: oai:DiVA.org:kth-6974DiVA: diva2:11839
QC 201008202007-04-162007-04-162010-08-23Bibliographically approved