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Titolo:
COMPARISON OF SOLITON GEOMETRY AND CHARGE-DENSITY-WAVE STRUCTURE, ANDBAND-GAPS, BETWEEN ODD POLYENE AND SYMMETRICAL POLYMETHINE CYANINE (BROOKER) IONS AND T-POLYACETYLENE-SCF AND MODEL HAMILTONIAN APPROACHES WITH IMPLICATIONS FOR MOLECULAR WIRES AND SWITCHES
Autore:
REIMERS JR; CRAW JS; WONG A; BACSKAY GB; HUSH NS;
Indirizzi:
UNIV SYDNEY,DEPT THEORET PHYS SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals
, volume: 234, anno: 1993,
pagine: 51 - 57
SICI:
1058-725X(1993)234:<51:COSGAC>2.0.ZU;2-D
Fonte:
ISI
Lingua:
ENG
Soggetto:
ALPHA,OMEGA-DIPYRIDYL TRANS-POLYENES; ELECTRON-TRANSFER; BRIDGED SYSTEMS; ENERGY-TRANSFER; BIS(PENTAAMMINERUTHENIUM) COMPLEXES; POLYMERS; SPECTRA;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
19
Recensione:
Indirizzi per estratti:
Citazione:
J.R. Reimers et al., "COMPARISON OF SOLITON GEOMETRY AND CHARGE-DENSITY-WAVE STRUCTURE, ANDBAND-GAPS, BETWEEN ODD POLYENE AND SYMMETRICAL POLYMETHINE CYANINE (BROOKER) IONS AND T-POLYACETYLENE-SCF AND MODEL HAMILTONIAN APPROACHES WITH IMPLICATIONS FOR MOLECULAR WIRES AND SWITCHES", Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 234, 1993, pp. 51-57

Abstract

The geometric and electronic structures of odd polyene anions and theisoelectronic Brooker ions are examined by SCF quantum chemical methods in both the small and large (infinite chain) limit. For both types of ion, a geometric and charge density wave soliton is established, with half widths 6.9-7.2 and 9.4 CH units respectively. The odd polyene anions retain C2v symmetry, but the Brooker ions are predicted to break symmetry for chain lengths larger than about 15 CH units. Where the finite-length ions are used as bridges (molecular wires) linking donorand acceptor groups, rates of charge transfer will be considerably enhanced over those of even-membered polyenes in symmetrical structures;where symmetry is broken, the ion may function as a charged soliton molecular switch. Relations between properties of finite-length ions and those of t-polyacetylene are discussed.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/11/20 alle ore 10:51:28