Theoretical Characterization of Electroactive Organic Compounds
Members:
Research Activities
The research activities in this research line deal with the application of
quantum-chemistry computational techniques to the characterization of the
structural, electronic, and optical properties of conjugated organic
systems showing promising applications in the fields of electronics and
optoelectronics. Our studies involve both molecular and polymeric systems
and include conjugated oligomers and polymers, porphyrin- and
phthalocyanine-like macrocycles, electron-acceptor and electron-donor
molecules, and C60-fullerenes.
The major activities currently investigated are:
- Design of new molecular systems with improved properties as electron
acceptors/donors. In collaboration with Dr. N. Martín, Univ. Complutense
de Madrid, Spain, Dr. J. Garín, Univ. Zaragoza, Spain, and Prof. M.R.
Bryce, Univ. Durham, Great Britain.
- Sistematization of the electrochemical properties of C60-fullerenes
derivatives. In collaboration with Dr. N. Martín, Univ. Complutense de
Madrid, Spain.
- Characterization of short oligomers (oligothiophenes and
oligophenylenes) in both neutral and excited states. In collaboration with
Dr. M. Merchán, Univ. València, Spain, integrated in the
QUCEX TMR Network Quantum Chemistry
of the Excited State.
- Investigation of the molecular and electronic properties of polymers
derived from polyisothianaphthene as low-gap conducting polymers. In
collaboration with Prof. J.L. Brédas,
Univ. Mons-Hainaut, Belgium.
Selected Recent Publications
- A.S. Batsanov, M.R. Bryce, J.N. Heaton, A.J. Moore, P.J. Skabara, J.A.K.
Howard, E. Ortí, P.M. Viruela, and R. Viruela
New Functionalised Tetrathiafulvalenes: X-Ray Crystal
Structures and Physico-Chemical Properties of TTF-C(O)NMe2 and
TTF-C(O)-O-C4H9: A Joint Experimental and Theoretical Study
J. Mater. Chem., 5, 1689-1696 (1995).
- M. Rubio, M. Merchán, E. Ortí, and B.O. Roos
A Theoretical Study of the Electronic Spectrum of
Terthiophene
Chem. Phys. Lett., 248, 321-328 (1996).
- E. Ortí, R. Viruela, and P.M. Viruela
Influence of Benzoannulation on the Molecular and Electronic Structure
of Tetracyanoquino-dimethanes
J. Phys. Chem., 100, 6138-6146 (1996).
- N. Martín, J.L. Segura, C. Seoane, E. Ortí, P.M.
Viruela, R. Viruela, A. Albert, F.H. Cano, J. Vidal, C. Rovira, and
J. Veciana
Synthesis, Characterization, and Theoretical Study of
Sulfur-Containing Donor-Acceptor DCNQI Derivatives with Photoinduced
Intramolecular Electron Transfer
J. Org. Chem., 61, 3041-3054 (1996).
- E. Ortí, R. Crespo, M.C. Piqueras, and F. Tomás
Theoretical Determination of the Molecular and Solid-State
Electronic Structures of Phthalocyanine and Largely Extended
Phthalocyanine Macrocycles
J. Mater. Chem., 6, 1751-1761 (1996).
- P.M. Viruela, R. Viruela, E. Ortí, and J.L. Brédas
Geometric Structure and Torsional Potential of Biisothianaphthene.
A Comparative DFT and ab Initio Study
J. Am. Chem. Soc., 119,1360-1369 (1997).
- B. Knight, N. Martín, T. Ohno, E. Ortí, P. Viruela,
R. Viruela, and F. Wudl
Synthesis and Electrochemistry of Electronegative Spiroannelated
Methanofullerenes: Theoretical Underpinning of the Electronic Effect of
Addends and a Reductive Cyclopropane Ring-Opening Reaction
J. Am. Chem. Soc., in press.