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

Nitroethane at high density: an experimental and computational vibrational study

2021 ◽  
Vol 23 (15) ◽  
pp. 9325-9336
Author(s):  
Akio Yoshinaka ◽  
Serge Desgreniers ◽  
Anguang Hu
Keyword(s):  
High Pressure ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Unit Cell ◽  
High Density ◽  
Monoclinic Unit Cell ◽  
Vibrational Study

Raman and IR vibrational spectra confirm two molecular units associated with the monoclinic unit cell of nitroethane under high pressure. Raman spectra are extremely sensitive to predicted effects of unit cell distortion due to changes in H-bonding.

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

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

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

Vibrational study of tolazoline hydrochloride by using FTIR-Raman and DFT calculations

2011 ◽  
Vol 79 (5) ◽  
pp. 1710-1714 ◽  
Author(s):  
C.D. Contreras ◽  
A.E. Ledesma ◽  
J. Zinczuk ◽  
S.A. Brandán
Keyword(s):  
Dft Calculations ◽  
Vibrational Study

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
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