PMID: 25752045Mar 11, 2015Paper

Infrared, Raman and density functional study of vibration spectra of 2, 3-dichloropyrazine

Guang pu xue yu guang pu fen xi = Guang pu
Heng-Jie ChenGuo-Zhu Jia

Abstract

Fourier transform infrared (FTIR) spectra of 2,3-dichloropyrazine in the region 400-4000 cm(-1) were measured under solid state condition using KBr pellets method and liquid state by the melting method, besides, a Fourier transform Raman (FT-Raman) spectra in region 600-4 000 cm(-1) was recorded. Then equilibrium geometry of 2,3-DCP was optimized, and based on this, the harmonic vibrational frequencies, infrared intensities and Raman activities were calculated using B3LYP method of the density function theory (DFT) in conjunction with 6-311++G(2df, 2pd) basis set, furthermore, a comprehensive anharmonic calculation was also been performed for obtaining more accurate vibrational frequencies using second-order perturbation theory treatment based on quadratic, cubic and quartic force constants. Infrared and Raman spectra were simulated corresponding to theory. Experimental FTIR and FT-Raman bands were compared with those positions of peaks obtained from anharmonic calculations and intensities or activities from harmonic carefully. Each vibrational band was assigned and interpreted in detail with help of potential energy distribution (PED) for the first time. In addition, it was shown that anharmonic results exactly reproduced to e...Continue Reading

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.

Related Papers

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
P Chinna BabuE Murano
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
N SundaraganesanDanuta Michalska
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Frank BlockhuysBenjamin van der Veken
© 2022 Meta ULC. All rights reserved