Loading…

Geometry, Energy, and Vibrational Frequencies of the Bis(dicyanomethylene)squarilium Dianion

Similarly to its 1,2-isomer, the bis(dicianomethylene)squaraine (BCSQ) atom connectivity can be a dianion, a radical anion, and a neutral, electron-poor species. This makes it attractive as a constituent unit of new materials. In the present paper we investigate the stable dianion, using theoretical...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2001-03, Vol.105 (11), p.2257-2265
Main Authors: Lunelli, Bruno, Monari, Magda, Bottoni, Andrea
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Similarly to its 1,2-isomer, the bis(dicianomethylene)squaraine (BCSQ) atom connectivity can be a dianion, a radical anion, and a neutral, electron-poor species. This makes it attractive as a constituent unit of new materials. In the present paper we investigate the stable dianion, using theoretical calculation results to connect the geometry determined by X-ray diffraction of the single crystal of Na2BCSQ·4H2O and the vibrational frequencies determined by solution- and solid-state infrared and Raman spectroscopy of various neutral salts.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp003580v