liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Resonant-Convergent PCM Response Theory for the Calculation of Second Harmonic Generation in Makaluvamines A-V: Pyrroloiminoquinone Marine Natural Products from Poriferans of Genus Zyzzya
University of Basque Country, Spain; University of Basque Country, Spain; DIPC, Spain; University of Coimbra, Portugal.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
2015 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 119, no 21, 5368-5376 p.Article in journal (Refereed) Published
Abstract [en]

The first-order hyperpolarizability, beta, has been calculated for a group Of marine natural products, the makaluvamines. These compounds possess a common Cationic pyrroloiminoquinone structure that is substituted to varying degrees. Calculations at the MP2 level indicate that makaluvamines possessing phenolic side Chains conjugated with the pyrroloiminoquinone moiety display large beta values, while breaking this conjugation leads to a dramatic decrease in the calculated hyperpolarizability. This is consistent with a charge-transfer donor-pi-acceptor (D-pi-A) structure type, characteristic of nonlinear optical Chromophores. Dynamic hyperpolarizabilities calculated using resonance-convergent time-dependent density functional theory coupled to polarizable continuum model (PCM) solvation suggest that significant resonance, enhancement, effects can be expected for incident radiation with wavelengths around 800 nm. The results of the current Work suggest that the pyrroloiminoquinone moiety represents a potentially useful new Chromophore subunit, in particular for the development of molecular probes for biological imaging. The introduction of solvent solute interactions in the theory is conventionally made in a density matrix formalism, and the Present work will provide detailed account of the approximations that need to be introduced in wave function theory, and our program implementation. The program implementation as such is achieved by a mere combination of existing modules from previous developments, and it is here only briefly reviewed.

Place, publisher, year, edition, pages
American Chemical Society , 2015. Vol. 119, no 21, 5368-5376 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:liu:diva-119799DOI: 10.1021/jp5102362ISI: 000355495100033PubMedID: 25584854OAI: diva2:827241

Funding Agencies|Swedish Research Council [621-2010-5014]; Portuguese Foundation for Science and Technology [PTDC/FIS/103587/2008]; Donostia International Physics centre; Centre de Fisica de Materiales, University of the Basque Country

Available from: 2015-06-26 Created: 2015-06-26 Last updated: 2015-06-26

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Norman, Patrick
By organisation
Theoretical ChemistryFaculty of Science & Engineering
In the same journal
Journal of Physical Chemistry A
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 185 hits
ReferencesLink to record
Permanent link

Direct link