Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads

The Journal of Physical Chemistry. a
Maria Harris RasmussenKurt V Mikkelsen

Abstract

Twelve dyad structures were investigated using time-dependent density functional theory (TD-DFT). The dyads are all functionalized boron subphthalocyanines (SubPcs), where the SubPc unit acts as an acceptor, and ferrocene was chosen as the donor. Both axial and peripheral functionalization was investigated using four different linker groups between the SubPc unit and the ferrocene unit. The calculated molecular orbitals were compared for the 12 structures and discussed in the context of possible electron transport through the system and the use in organic photovoltaics. Optical properties of the 12 structures were investigated using a TD-DFT approach with the generalized gradient approximation type exchange correlation functional BP86 and using the Pople style basis set 6-31++G(d,p). Both changes in absorption properties by changing the linker group and changes in absorption properties when changing the position of the linker group were considered.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 23, 2004·The Journal of Chemical Physics·Yoshihiro TawadaKimihiko Hirao
Jan 13, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sonia CorianiPoul Jørgensen
Aug 17, 2006·Journal of the American Chemical Society·David Gonzalez-RodríguezDirk M Guldi
Mar 28, 2008·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Christian G ClaessensTomás Torres
Sep 30, 2009·Chemical Reviews·Yen-Ju ChengChain-Shu Hsu
Oct 22, 2010·ACS Applied Materials & Interfaces·Michael G HelanderZheng-Hong Lu
Mar 29, 2012·Chemical Communications : Chem Comm·Soji ShimizuNagao Kobayashi
Jun 2, 2012·Inorganic Chemistry·Pavlo V SolntsevVictor N Nemykin
Sep 18, 2012·ACS Applied Materials & Interfaces·Graham E Morse, Timothy P Bender
Feb 27, 2014·Chemical Reviews·Christian G ClaessensTomás Torres
Aug 8, 2015·Chemical Reviews·Luyao LuLuping Yu
Aug 13, 2015·The Journal of Physical Chemistry Letters·Jeffrey S CastrucciTimothy P Bender
Jun 15, 2016·Scientific Reports·Luyang ZhaoJianzhuang Jiang
Sep 7, 2016·The Journal of Physical Chemistry. a·Freja E StormKurt V Mikkelsen
Feb 1, 2018·The Journal of Organic Chemistry·Alberto Viñas MuñozMogens Brøndsted Nielsen

❮ 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.