NDLI: Electronic structure of novel phthalocyanine analogues containing the 1,2,4-triazole unit

Content Provider	IEEE Xplore Digital Library
Author	Boronat, M. Orti, E.
Copyright Year	1994
Description	Author affiliation: Univ. Valencia (Boronat, M.)
Abstract	Summary form only given. Although symmetrical phthalocyanines are well documented, there are few reports on asymmetric phthalocyanines (Pc's) due to their preparative difficulties. Low symmetrical Pc's are particularly attracting as materials for nonlinear optics. Other effects such as the modulation of the intensity and the wavelength of the absorption bands are also of great relevance. In this contribution, we present a theoretical investigation of the electronic properties of a novel type of non-centrosymmetric phthalocyanine analogues where one isoindole unit has been replaced by a 1,2,4-triazole moiety. The effects of this unit on the molecular and electronic structure of phthalocyanine are analyzed by performing geometry optimizations at the semiempirical and ab initio levels. By comparison to phthalocyanines, the theoretical calculations predict the following main differences: i) The HOMO is mainly localized on the triazole ring and is significantly lower in energy dueto the contribution of nitrogen atoms. Higher oxidation potentials could therefore be expected for these compounds. ii) The lowest energy electronic transition (Q band) is shifted to the blue and appears bellow 500 nm. iii) The extension of the isoindole units by annelation of benzene rings does not affect the energy of the HOMO and produces and additional shift to higher energies of the visible Q band.
Starting Page	104
Ending Page	104
File Size	77812
Page Count	1
File Format	PDF
DOI	10.1109/STSM.1994.834823
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	1994-07-24
Publisher Place	Korea
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Geometry Bellows Absorption Optical materials Oxidation Performance analysis Conductive films Intensity modulation Nitrogen Nonlinear optics
Content Type	Text
Resource Type	Article

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