Theoretical and experimental study of the vibrational spectra of (para)symplesite and hörnesite

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Petre MakreskiGligor Jovanovski

Abstract

Arsenate water-bearing minerals, hörnesite (Alšar, Macedonia) and symplesite (Laubach, Germany), were studied by vibrational (IR and Raman) spectroscopy and X-ray powder diffraction. The observed vibrational spectra in both the high (1100-600 cm(-1)) and low (600-450 cm(-1)) wavenumber regions of AsO4 and H2O vibrations could be used to discriminate the two studied minerals. Spectral differences are especially pronounced in the bending and stretching regions of the H2O vibrations in the IR spectra. The observed bands in IR and Raman spectra were tentatively assigned. To support the assignment, IR spectra were theoretically simulated. These calculations were performed using the crystal structure of parasymplesite (no structural information of symplesite has been published so far) and hörnesite using a 3D periodic plane-wave pseudopotential density functional theory approach applying various combinations of exchange-correlation functionals. In this article, we report on the first experimental study of the vibrational spectra of the very rare symplesite mineral.

References

Jan 15, 1991·Physical Review. B, Condensed Matter·N Troullier, J L Martins
Aug 12, 2003·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Ray L FrostHowell G H Edwards
Aug 12, 2008·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Ray L Frost
May 29, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Petre MakreskiGligor Jovanovski

❮ 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.

Related Papers

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Petre MakreskiGligor Jovanovski
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Ray L FrostSara J Palmer
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Ray L FrostJiří Cejka
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Petre Makreski, Gligor Jovanovski
© 2022 Meta ULC. All rights reserved