Performance of multi-configurational calculations for a 1,4-bis(phenylethynyl)benzene derivative conjugated molecule

Physical Chemistry Chemical Physics : PCCP
Juan Carlos Sancho-García, A J Pérez-Jiménez

Abstract

The theoretical challenge of finding a single method that quantitatively reproduces both the experimental low-lying excitation energies and the torsional barrier of a prototypical conjugated molecule, which could act as a molecular wire, has been addressed here. The results indicate that this goal can be reasonably achieved when multi-reference perturbation theory up to second order (MRMP2) based on a complete active space self-consistent field (CASSCF) wave function using large active spaces is used. The results obtained were also used to compare with less expensive Kohn-Sham (KS) density functional theory (DFT) calculations when applied to these properties. The results obtained with BLYP and B3LYP exchange-correlation functionals indicate that quantitative agreement with all the experimental data cannot be obtained with this methodology, with a clear dependence on the exchange-correlation form selected. We thus encourage a careful testing of pure and hybrid density functionals whenever KS DFT is used for the rational design of conjugated materials for charge conduits.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Apr 5, 2003·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Stefan Grimme, Maja Parac
Jan 13, 2004·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mercedes RubioEnrique Ortí
Feb 21, 2004·Annals of the New York Academy of Sciences·Jeffrey R ReimersNoel S Hush
Mar 12, 2004·Annual Review of Physical Chemistry·M W Schmidt, M S Gordon
Mar 3, 2005·The Journal of Chemical Physics·Jamie M RintelmanMark S Gordon
Jun 9, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mercedes RubioEnrique Ortí
Aug 27, 2005·The Journal of Chemical Physics·Andreas Görling
Aug 27, 2005·The Journal of Chemical Physics·Kieron BurkeE K U Gross
Oct 15, 2005·The Journal of Chemical Physics·Angel J Pérez-JiménezJosé M Pérez-Jordá
Nov 10, 2005·Chemical Reviews·Andreas Dreuw, Martin Head-Gordon
Jan 28, 2006·The Journal of Chemical Physics·Stefan Grimme
Feb 10, 2006·The Journal of Physical Chemistry. a·Stuart J GreavesAndrew Beeby
Apr 8, 2006·The Journal of Chemical Physics·J C Sancho-García
Jul 13, 2006·The Journal of Physical Chemistry. a·E FabianoA Görling
Jul 21, 2006·The Journal of Physical Chemistry. B·Dorothee WasserbergDavid Beljonne
Jul 26, 2006·The Journal of Physical Chemistry. B·Juan Carlos Sancho-GarcíaDieter Oelkrug
Aug 11, 2006·Organic Letters·Matthew D WodrichPaul von Ragué Schleyer
Sep 22, 2006·The Journal of Physical Chemistry. B·Roel S Sanchez-CarreraJean-Luc Brédas
Feb 9, 2007·The Journal of Organic Chemistry·Stefan GrimmeMartin Korth
Jul 7, 2007·The Journal of Chemical Physics·A J C Varandas
Oct 6, 2007·Journal of the American Chemical Society·Sina YeganehMark A Ratner
Oct 11, 2007·Physical Chemistry Chemical Physics : PCCP·Igor PugliesiMark J Watkins
May 1, 2007·Journal of Chemical Theory and Computation·Mariusz Radoń, Ewa Broclawik
May 1, 2007·Journal of Chemical Theory and Computation·R J Magyar, S Tretiak
May 1, 2007·Journal of Chemical Theory and Computation·Ulrike Salzner
Jul 1, 2007·Journal of Chemical Theory and Computation·David Robinson, Joseph J W McDouall
Jul 1, 2005·Journal of Chemical Theory and Computation·J C Sancho-García, J Cornil

❮ Previous
Next ❯

Citations

Jun 28, 2011·The Journal of Chemical Physics·J C Sancho-García

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.