MOLECULAR AND ELECTRONIC-STRUCTURE OF A LARGELY EXTENDED TETRACYANOQUINODIMETHANE

Authors
VIRUELA R VIRUELA PM ORTI E MARTIN N
Citation
R. Viruela et al., MOLECULAR AND ELECTRONIC-STRUCTURE OF A LARGELY EXTENDED TETRACYANOQUINODIMETHANE, Synthetic metals, 70(1-3), 1995, pp. 1031-1032
Citations number
15
Categorie Soggetti
Physics, Condensed Matter","Metallurgy & Metallurigical Engineering
Journal title
Synthetic metals → ACNP
ISSN journal
03796779
Volume
70
Issue
1-3
Year of publication
1995
Pages
1031 - 1032
Database
ISI
SICI code
0379-6779(1995)70:1-3<1031:MAEOAL>2.0.ZU;2-G
Abstract
We investigate the molecular structure and electronic properties of 5, 15,16,16-tetracyano-6,13-pentacenequinodimethane (TCPQ) using quantum- chemical methods. The molecule is predicted to be severely distorted f rom planarity adopting a butterfly-type structure. The analysis of the topology of the frontier orbitals justifies the decrease in the accep tor ability of extended TCNQs and assigns the first optical absorption observed for TCPQ to an intramolecular charge-transfer transition. Ca lculations on negatively charged TCPQ show that the molecule is planar ized upon reduction.