Nature of Monomeric Molybdenum(VI) Cations in Acid Solutions Using Theoretical Calculations and Raman Spectroscopy

2019 ◽  
Vol 123 (15) ◽  
pp. 3304-3311 ◽  
Author(s):  
Ning Zhang ◽  
Erich Königsberger ◽  
Siqi Duan ◽  
Ke Lin ◽  
Haibo Yi ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Theoretical Calculations ◽  
Acid Solutions

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

scholarly journals Investigation of the cis–trans structures and isomerization of oligoprolines by using Raman spectroscopy and density functional theory calculations: solute–solvent interactions and effects of terminal positively charged amino acid residues

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34493-34500
Author(s):  
Mei-Chun Huang ◽  
Wei-Hao Chen ◽  
Chen-Wei Huang ◽  
Kuei-Yen Huang ◽  
Jia-Cherng Horng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Amino Acid Residues ◽  
Functional Theory ◽  
Solvent Interactions ◽  
Positively Charged

The low-wavenumber Raman spectra in combination with theoretical calculations via solid-state density functional theory (DFT)-D3 are displayed. The vibrational structures and interaction with solvent of poly-l-proline and the oligoproline P12 series are identified.

Structures of 4-substituted thioanisole radical cations studied by time-resolved resonance Raman spectroscopy during pulse radiolysis and theoretical calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 109334-109339 ◽  
Author(s):  
Sachiko Tojo ◽  
Mamoru Fujitsuka ◽  
Tetsuro Majima
Keyword(s):  
Raman Spectroscopy ◽  
Pulse Radiolysis ◽  
Dft Calculation ◽  
Theoretical Calculations ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Radical Cations ◽  
Time Resolved ◽  
Spin Distributions

The structures of 4-substituted thioanisole radical cations were studied by time-resolved resonance Raman spectroscopy during pulse radiolysis and DFT calculation, indicating importance of charge and spin distributions toward the dimerization.

Polarization dependent Raman spectroscopy characterization of kesterite Cu2ZnSnS4 single crystals

2013 ◽  
Vol 1538 ◽  
pp. 95-101 ◽  
Author(s):  
D. O. Dumcenco ◽  
Y. P. Wang ◽  
S. Levcenco ◽  
K. K. Tiong ◽  
Y. S. Huang
Keyword(s):  
Raman Spectroscopy ◽  
Single Crystals ◽  
Theoretical Calculations ◽  
Chemical Vapor ◽  
Vapor Transport ◽  
Chemical Vapor Transport ◽  
Vibrational Properties ◽  
Scattering Measurements ◽  
Transport Technique

ABSTRACTThe vibrational properties of kesterite Cu2ZnSnS4 (CZTS) single crystals were studied by polarization-dependent Raman scattering measurements. The CZTS crystals grown by chemical vapor transport technique using iodine trichloride as a transport agent consist of several mirror-like planes. The detailed analysis of the experimental spectra obtained from different planes allows determining the symmetry assignment of the observed Raman-active modes. The wavenumber values of Raman-active modes are compared with the results of recent theoretical calculations. The presented data are useful for examination of CZTS absorber films applied for solar cells to clarify the existence of structural or phase inhomogeneities.

scholarly journals Characterization of Pressure-induced Phase Transition on [Co(bpy)3](NO3)2·3H2O

2014 ◽  
Vol 70 (a1) ◽  
pp. C57-C57
Author(s):  
Ya-Wen Lee ◽  
Yu-Chun Chuang ◽  
Jyh-Fu Lee ◽  
Chi-Rung Lee ◽  
Chih-Ming Lin ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Spin Transition ◽  
Xrd Analysis ◽  
External Pressure ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

The pressure-induced phase transition study of high-spin (HS) compound, [Co(bpy)3](NO3)2·3H2O (bpy = 2,2'-bipyridine), is characterized by powder x-ray diffraction (XRD), x-ray absorption spectroscopy (XAS), Raman spectroscopy, and theoretical calculations. The results indicate that the HS ground state t2g5eg2 on Co(II) is gradually transformed to low-spin (LS) state with configuration t2g6eg1 . This phase transition behavior is similar to the thermal-induced spin crossover phenomenon once it is incorporated into certain framework. In this study, we put the compound into diamond anvil cell and applied physical pressure to replace the framework effect. To analyze the x-ray absorption near edge structure (XANES) and Raman spectroscopy, the finite difference method for near-edge structure (FDMNES) and density functional theory (DFT) calculations are applied to illustrate the experimental spectroscopies, respectively. In XANES results, an intersection point around 7756.33 eV beyond 1.73 GPa is assigned as the critical point between HS and LS state. The extended x-ray absorption fine structure (EXAFS) analysis indicates that the averaged Co-N bond lengths is 2.127(7) Å at HS state and decreased to 1.950(4) Å at LS state. Based on XRD analysis, the external pressure reduces the hexagonal cell constants from a = 13.77(3) Å and c = 21.71(3) Å to a = 13.37(5) Å and c = 21.11(1) Å. According to those experimental results, the mechanism of such pressure-induce spin transition can be interpreted as the enhancement of intermolecular interaction by increasing the external pressure.

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