Electronic properties of polymethine systems. 6. Bond order and bond length changes upon excitation

Autor:	A.D. Kachkovski, O.O. Zhukova
Rok vydání:	2004
Předmět:	Bond length Delocalized electron Molecular geometry Chemistry Process Chemistry and Technology General Chemical Engineering Excited state Ionic bonding Conjugated system Photochemistry Bond order HOMO/LUMO Molecular physics
Zdroj:	Dyes and Pigments. 63:323-332
ISSN:	0143-7208
Popis:	The dependence of bond order and bond length changes upon the excitation on the molecular topology of linear conjugated systems has been investigated using quantum-chemical methods. It has been found that the molecular geometry and π-bond orders in the excited state of polymethine dyes (odd ionic π-systems) and substituted polyenes (even neutral π-systems) containing residues with their localized MOs differ significantly from that in the typical π-systems having a totally delocalized HOMO and LUMO. Also, the extraordinary π-bond order changes upon excitation have been shown to exist in relatively long polymethine dyes when the symmetry breaking occurs. These results are consistent with spectral data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a097678ab1d4f54682a755d9269801a8 https://doi.org/10.1016/j.dyepig.2004.01.006 Zobrazit plný text záznamu Full Text from ScienceDirect