Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes

Royal Society Open Science
Jie JiangXiaoxin Zhang

Abstract

The frontier molecular orbitals, UV-Vis absorption spectra, charge transfer (CT) and triplet excited states of 12 expanded D-A porphyrin/benzoporphyrin complexes were investigated using the density functional theory (DFT) method and time-dependent DFT in this work. The results showed that thiophene was an effective fragment for absorption of 'long wavelength', while the benzoporphyrin worked on the 'short wavelength', which was derived from its saddle-shaped structure; this expanded D-A conjugated system had a mild CT process with anthraquinone/isoindigo as acceptors and a strong CT process with naphtoquinone as acceptor. In addition, based on the simulation of the triplet state, the theoretical phosphorescence wavelength range of this series of derivatives was between 1000 and 1200 nm. This study is expected to assist the design of conjugated porphyrin for the field of porphyrin chemistry.

References

Sep 13, 2007·Journal of Computational Chemistry·Noel M O'BoyleKarol M Langner
Jan 29, 2010·Chemical Reviews·Jonathan F LovellGang Zheng
Aug 4, 2011·Journal of the American Chemical Society·Yohei IshidaShinsuke Takagi
Oct 5, 2013·The Journal of Physical Chemistry. a·S Karthikeyan, Jin Yong Lee
Oct 17, 2013·Physical Chemistry Chemical Physics : PCCP·Kristian B OrnsøKristian S Thygesen
Oct 16, 2014·Physical Chemistry Chemical Physics : PCCP·Jianfeng LuMingkui Wang
Sep 10, 2015·Journal of the American Chemical Society·Hosoowi LeeWoo-Dong Jang
Aug 6, 2016·Chemical Reviews·Simanta Kundu, Amitava Patra

❮ Previous
Next ❯

Citations

Oct 8, 2020·Physical Chemistry Chemical Physics : PCCP·Azar OstovanAlireza Z Moshfegh
Jun 9, 2020·Journal of the American Chemical Society·Nina HeidaryNikolay Kornienko

❮ Previous
Next ❯

Software Mentioned

Gaussian
TDDFT
singlets

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.