scholarly journals Study on the noncoincidence effect phenomenon using matrix isolated Raman spectra and the proposed structural organization model of acetone in condense phase

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Wenwen Xu ◽  
Fengqi Wu ◽  
Yanying Zhao ◽  
Ran Zhou ◽  
Huigang Wang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Structural Organization ◽  
Annealing Temperature ◽  
Argon Matrix ◽  
Organization Model ◽  
Experimental Identification ◽  
Proposed Model ◽  
The Matrix ◽  
Aggregated Model

Abstract The isotropic and anisotropic Raman spectra of acetone and deuterated acetone isolated in an argon matrix have been recorded for the understanding of noncoincidence effect (NCE) phenomenon. According to the matrix isolated Raman spectra and DFT calculations, we proposed aggregated model for the explanations of the acetone C=O vibration NCE phenomenon and its concentration effect. The experimental data were in consistence with the DFT calculations performed at the B3LYP-D3/6-311 G (d,p) levels based on the proposed model. The experimental identification of the monomer, dimer and trimer are reported here, and the dynamic of the transformation from monomer to aggregated structure can be easily controlled by tuning annealing temperature.

Matrix-Isolation Studies and Ring Conformation of 1,3-Dithietane

1979 ◽  
Vol 33 (4) ◽  
pp. 361-364 ◽  
Author(s):  
V. F. Kalasinsky ◽  
E. Block ◽  
D. E. Powers ◽  
W. C. Harris
Keyword(s):  
Solid State ◽  
Raman Spectra ◽  
Crystal Packing ◽  
Mutual Exclusion ◽  
Infrared And Raman Spectra ◽  
Molecular Symmetry ◽  
Free Molecule ◽  
Ring Conformation ◽  
Argon Matrix ◽  
The Matrix

The infrared and Raman spectra of 1,3-dithietane have been recorded with the sample in the solid state and trapped in an argon matrix at 18K. The number of coincidences between the infrared and Raman spectra of the matrix-isolated sample is consistent with C2v molecular symmetry in which the ring has a puckered conformation. In the solid state a number of bands disappear upon annealing, and the observed mutual exclusion for the annealed solid can be interpreted in terms of D2h, symmetry. Whereas the matrix probably represents the “free” molecule, the planarity of the ring in the annealed solid can be attributed to crystal packing.

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
Ft Raman

Raman Spectra of Ion Implanted Graphite

1981 ◽  
Vol 7 ◽  
Author(s):  
B.S. Elman ◽  
H. Mazurek ◽  
M.S. Dresselhaus ◽  
G. Dresselhaus
Keyword(s):  
Raman Spectroscopy ◽  
Ion Implantation ◽  
Raman Spectra ◽  
Annealing Temperature ◽  
Annealing Process ◽  
Lattice Order ◽  
Annealing Temperatures ◽  
High Fluences ◽  
Lattice Damage ◽  
The Way

ABSTRACTRaman spectroscopy is used in a variety of ways to monitor different aspects of the lattice damage caused by ion implantation into graphite. Particular attention is given to the use of Raman spectroscopy to monitor the restoration of lattice order by the annealing process, which depends critically on the annealing temperature and on the extent of the original lattice damage. At low fluences the highly disordered region is localized in the implanted region and relatively low annealing temperatures are required, compared with the implantation at high fluences where the highly disordered region extends all the way to the surface. At high fluences, annealing temperatures comparable to those required for the graphitization of carbons are necessary to fully restore lattice order.

A structural and vibrational study on the first condensed borosulfate K5[B(SO4)4] by using the FTIR–Raman spectra and DFT calculations

2013 ◽  
Vol 1037 ◽  
pp. 294-300 ◽  
Author(s):  
Henning Alfred Höppe ◽  
Karolina Kazmierczak ◽  
Elida Romano ◽  
Silvia Antonia Brandán
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Vibrational Study

Interpretation of the resonance Raman spectra of linear tetrapyrroles based on DFT calculations

1999 ◽  
Vol 311 (6) ◽  
pp. 479-484 ◽  
Author(s):  
Christa Kneip ◽  
Peter Hildebrandt ◽  
Károly Németh ◽  
Franz Mark ◽  
Kurt Schaffner
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Resonance Raman ◽  
Resonance Raman Spectra ◽  
Linear Tetrapyrroles

Mechanism of protonation induced changes in Raman spectra of a trisheteroleptic ruthenium complex revealed by DFT calculations

RSC Advances ◽  
2013 ◽  
Vol 3 (16) ◽  
pp. 5597 ◽  
Author(s):  
Maria Wächtler ◽  
Maximilian Bräutigam ◽  
Jürgen Popp ◽  
Benjamin Dietzek
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Ruthenium Complex ◽  
Induced Changes

Study of Donor Centres in n-InSb due to the Temperature Annealing

2005 ◽  
Vol 480-481 ◽  
pp. 197-200
Author(s):  
Y. Sayad ◽  
A. Nouiri
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Annealing Time ◽  
Annealing Temperature ◽  
Theoretical Study ◽  
Donor Concentration ◽  
Model Based ◽  
Proposed Model ◽  
Kinetics Of ◽  
Best Fit

An increasing of donor centres has been detected in n-InSb when it was submitted to anneal/quench with various annealing temperature (450 °C - 850 °C) and various annealing time (5 - 100 hours). A theoretical study of the kinetics of the conduction conversion of n-InSb at temperature annealing above 250 °C has been made. The present analysis indicates that the donor concentration increases with increasing of annealing time. In order to study this variation and to give a model for donor centres generated, a proposed model based on the simple kinetic is used to fit the variation of donor concentration as a function of annealing time. However, from the best fit of experimental data using the proposed model, the activation energy is determined.

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