Quantification of the push-pull character of the isophorone chromophore as a measure of molecular hyperpolarizability for NLO applications
- The push-pull character of a series of para-phenyl substituted isophorone chromophores has been quantified by the 13C chemical shift difference of the three conjugated partial C=C double bonds and the quotient of the occupations of both the bonding and anti-bonding orbitals of these C=C double bonds as well. The correlations of the two push-pull quantifying parameters, and to the corresponding bond lengths, strongly recommend ;*c=c/ ;c=c as the general parameter to estimate charge alternation and as a very useful indication of the molecular hyperpolarizabilities for NLO application of the compounds studied.
| Author details: | Erich KleinpeterORCiDGND, Andreas KochORCiDGND, Bozhana Mikhova, Bistra A. Stamboliyska, Tsonko M. Kolev |
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| URL: | http://www.sciencedirect.com/science/article/pii/S0040403907025877 |
| DOI: | https://doi.org/10.1016/j.tetlet.2007.12.107 |
| ISSN: | 0040-4039 |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2008 |
| Publication year: | 2008 |
| Release date: | 2017/03/24 |
| Source: | Tetrahedron Letters. - ISSN 0040-4039. - 49 (2008), 8, S. 1323 - 1327 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
