Spectroscopic and Theoretical Study of the Molecular and Electronic Structures of a Terthiophene-Based Quinodimethane

• Published in: Chemphyschem Vol. 5; no. 4; pp. 529 - 539
• Main Authors: Casado, Juan, Pappenfus, Ted M., Mann, Kent R., Ortí, Enrique, Viruela, Pedro M., Milián, Begoña, Hernández, Víctor, López Navarrete, Juan T.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 19.04.2004; WILEY‐VCH Verlag; Wiley
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Crystallography, X-Ray - methods; density functional calculation; Density-functional theory; electronic spectroscopy; Electronic structure of atoms, molecules and their ions: theory; Electronics; Exact sciences and technology; Infrared spectra; Models, Molecular; Molecular properties and interactions with photons; Molecular spectra; oligothiophenes; Physics; Quinoxalines - chemistry; Spectrophotometry; thin films; Thiophenes - chemistry; Ultraviolet spectra; vibrational spectroscopy; Visible spectra; density functional calculation; electronic spectroscopy; Raman spectra; Fourier transform spectroscopy; Molecular structure; Molecular crystals; Theoretical study; Infrared spectra; Experimental study; Bond lengths; thin films; Intermolecular interaction; Vibrational transition; Thiophene derivatives; Electronic structure; Density functional method; Nitriles; Ultraviolet visible spectrum; vibrational spectroscopy; Absorption spectra; Electron density; oligothiophenes; Organic compounds

The UV/Vis, infrared absorption, and Raman scattering spectra of 3′,4′‐dibutyl‐5,5″‐bis(dicyanomethylene)‐5,5″‐dihydro‐2,2′:5′,2″‐terthiophene have been analyzed with the aid of density functional theory calculations. The compound exhibits a quinoid structure in its ground electronic state and prese...