Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: a nonmonotonic behaviour
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 8, 4409- p.Article in journal (Refereed) Published
Solvent dependence of the electronic structure and nonlinear optical properties of the para-nitroaniline (pNA) molecule on the polarity of the solutions has been studied using the polarizable continuum model in combination with the hybrid density functional theory. With a supermolecular approach, specific hydrogen bonding effects have also been fully considered. Good agreement between theory and experiments are obtained for both solvatochromic shifts of the charge transfer state and the solvent-induced first hyperpolarizability of pNA.
Place, publisher, year, edition, pages
2003. Vol. 119, no 8, 4409- p.
Charge transfer; Composition effects; Electronic structure; Hydrogen bonds; Mathematical models; Nonlinear optics; Polarization; Probability density function; Solvents; Supramolecular chemistry; Hybrid density functional theory; Hyperpolarizability; Nonmonotonic behavior; Paranitroaniline; Polarizable continuum model; Solvatochromic shifts; Solvent dependence; Nitrogen compounds
IdentifiersURN: urn:nbn:se:kth:diva-6970DOI: 10.1063/1.1594181ISI: 000184675600036OAI: oai:DiVA.org:kth-6970DiVA: diva2:11835
QC 201008202007-04-162007-04-162010-08-20Bibliographically approved