Aggregation effects on two-photon absorption spectra of octupolar molecules
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 2, 026101- p.Article in journal (Refereed) Published
Aggregation effects on two-photon absorption cross sections of an octupolar molecule, 1,3,5-triamino-2,4,6-trinitrobenzene, have been examined by means of density functional theory calculations in combination with molecular dynamic simulations. It is shown that this octupolar molecule becomes polar in solution and forms aggregates due to the presence of hydrogen bonding between molecules, which can induce a strong redshift of the charge-transfer state and significantly alter the TPA cross section.
Place, publisher, year, edition, pages
2007. Vol. 127, no 2, 026101- p.
Absorption spectra; Agglomeration; Charge transfer; Computer simulation; Density functional theory; Hydrogen bonds; Molecular dynamics; Photons; Cross sections; Octupolar molecules; Redshift; Nitrogen compounds
IdentifiersURN: urn:nbn:se:kth:diva-7956DOI: 10.1063/1.2751190ISI: 000248020000038ScopusID: 2-s2.0-34547152716OAI: oai:DiVA.org:kth-7956DiVA: diva2:13145
QC 201008202008-02-052008-02-052010-08-23Bibliographically approved