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

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

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

DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes

2018 ◽  
Vol 49 (4) ◽  
pp. 668-683 ◽  
Author(s):  
Marco Pagliai ◽  
Iacopo Osticioli ◽  
Austin Nevin ◽  
Salvatore Siano ◽  
Gianni Cardini ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Anthraquinone Dyes ◽  
Ir And Raman

Structural and SQMFF study of potent insecticide 4′,4′-DDT combining the FT-IR and FT-Raman spectra with DFT calculations

2020 ◽  
Vol 1199 ◽  
pp. 126964 ◽  
Author(s):  
Maximiliano A. Iramain ◽  
María V. Castillo ◽  
Lilian Davies ◽  
María E. Manzur ◽  
Silvia Antonia Brandán
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Ft Ir ◽  
Ft Raman

scholarly journals Predicted strong spin-phonon interactions in Li-doped diamond

2020 ◽  
Vol 22 (36) ◽  
pp. 20612-20617
Author(s):  
Francesco S. Gentile ◽  
William C. Mackrodt ◽  
Neil L. Allan ◽  
Roberto Dovesi
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Spin State ◽  
Substitutional Defect ◽  
Strong Spin

DFT calculations of the Li substitutional defect in diamond indicate that the quartet spin state is lower in energy than the doublet, with unprecedented differences in the frequency and intensity in the Raman spectra of the two states.

The Infrared and Raman Spectra of Fullerene C70. DFT Calculations and Correlation with C60

2002 ◽  
Vol 106 (9) ◽  
pp. 1815-1823 ◽  
Author(s):  
Vincenzo Schettino ◽  
Marco Pagliai ◽  
Gianni Cardini
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Infrared And Raman Spectra

Illumination- and Annealing-Induced Changes in the Infrared and Raman Spectra of a-Si:H

2001 ◽  
Vol 664 ◽  
Author(s):  
L.-F. Arsenault ◽  
S. Lebiba ◽  
E. Sacher ◽  
A. Yelon
Keyword(s):  
Raman Spectrum ◽  
Raman Spectra ◽  
Qualitative Agreement ◽  
Raman Signal ◽  
Infrared And Raman Spectra ◽  
Matrix Elements ◽  
Short Term ◽  
Phonon Peak ◽  
Induced Changes ◽  
Ir And Raman

ABSTRACTWe have investigated the changes, produced by light-soaking, in both the IR and Raman responses of the Si-Hn stretching peaks in the 2000-2100 cm−1 range. Our observations of the IR response are in qualitative agreement with those of Kong and co-workers [1]: that is, short-term light soaking produces an increase in the intensity of the signal and a simultaneous shift to lower frequency. In contrast, short-term light soaking decreases the total intensity of the Raman signal in the 2000-2100 cm−1 range, when normalized to the TO phonon peak at about 480 cm−1. In both cases, these modifications are reversed on annealing at 200° C. We suggest that these changes are attributable to alterations in the environments of the Si-Hn bonds, with the resultant transfer of intensity between IR and Raman matrix elements. Details of the evolution of the components of the Raman spectrum in the 2000-2100 cm−1 range are presented, and compared with IR changes in the same range.

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