Resonance Raman enhancement of FeIV=O stretch in high-valent iron porphyrins: an insight from TD-DFT calculations

Journal of Inorganic Biochemistry
Pawel M KozlowskiTeizo Kitagawa

Abstract

Density functional theory (DFT) has been applied to explain the origin of resonance Raman enhancement associated with the Fe(IV)=O stretch observed in iron(IV)oxo porphyrins. To accomplish this electronic excitations of the Im-(Por)Fe(IV)=O model were computed in the 1.5-4.0 eV spectral range using time-dependent DFT (TD-DFT). All electronic transitions having dominant pi-->pi* character were analyzed and assigned in terms of one-electron excitations. It was found that the most intense Soret band has a multi-component character, but the pi (a(2u))-->pi*(d(xz),d(yz)) and pi (a(1u))-->pi*(d(xz),d(yz)) electronic excitations are primarily responsible for observed resonance enhancement of the Fe(IV)=O stretch.

References

Mar 4, 2000·Science·I SchlichtingS G Sligar
Sep 13, 2001·Journal of the American Chemical Society·M T Green
Dec 12, 2001·Current Opinion in Chemical Biology·D L Harris
May 25, 2002·Nature·Gunnar I BerglundJanos Hajdu
Dec 18, 2003·Journal of the American Chemical Society·Sam P de VisserWalter Thiel
Apr 24, 2004·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Radu Silaghi-Dumitrescu
Jul 21, 2004·The Journal of Chemical Physics·Serguei PatchkovskiiMarek Z Zgierski
Jun 9, 2005·Chemical Reviews·Ilia G DenisovIlme Schlichting
Jun 9, 2005·Chemical Reviews·Sason ShaikWalter Thiel
Aug 20, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Carme Rovira
Sep 8, 2005·Journal of the American Chemical Society·Chivukula V SastriWonwoo Nam
Nov 10, 2005·Chemical Reviews·Andreas Dreuw, Martin Head-Gordon

❮ Previous
Next ❯

Citations

Jan 16, 2008·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Hajime HiraoSason Shaik
Sep 16, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·D Paul RillemaVenugopal KomReddy

❮ 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.