Vibrational transition moment directions of a terminally p-nitrobenzyl substituted long-chain alkanethiol by polarized infrared spectra and DFT calculations

2007 ◽  
Vol 43 (1) ◽  
pp. 64-70 ◽  
Author(s):  
M. Rogojerov ◽  
P. Angelova ◽  
G. Keresztury ◽  
D. Tsankov
Keyword(s):  
Dft Calculations ◽  
Infrared Spectra ◽  
Transition Moment ◽  
Vibrational Transition ◽  
Long Chain

Gas phase infrared spectra and corresponding DFT calculations of , -diphenylpolyenes

2010 ◽  
Vol 259 (1) ◽  
pp. 11-15 ◽  
Author(s):  
Lars Biemann ◽  
Michaela Braun ◽  
Karl Kleinermanns
Keyword(s):  
Dft Calculations ◽  
Gas Phase ◽  
Infrared Spectra

Quantum mechanical simulations of near-infrared spectra of biomolecules – Long-chain fatty acids

NIR news ◽  
2018 ◽  
Vol 29 (6) ◽  
pp. 13-19 ◽  
Author(s):  
Krzysztof B Beć ◽  
Justyna Grabska
Keyword(s):  
Fatty Acids ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Infrared Region ◽  
Quantum Mechanical ◽  
Long Chain Fatty Acids ◽  
Near Infrared Spectra ◽  
Technical Article ◽  
Long Chain ◽  
Chain Fatty Acids

Exact and in-depth interpretation of near-infrared spectra has often appeared problematic in any case stepping beyond the simplest molecules. The inherent complexity of near-infrared spectra due to the abundance of combination modes and the resulting extensive band overlay frequently limits our comprehension of the spectral bands to vague wavenumber regions in which certain modes likely appear. Coincidently, quantum mechanical simulation of spectra which could offer momentous support in solving such problems has rather been rare in the case of near-infrared region due to practical limitations. Recent years have seen a trending development of accurate and affordable methods of near-infrared spectra simulation. A trend in modelling increasingly complex molecules can be noticed reaching even fairly large biomolecules. In this technical article we overview the most recent accomplishments in the field on the example of long-chain fatty acids and their cyclic dimers, which extend beyond 100 atoms.

scholarly journals The infrared spectra of protic ionic liquids: performances of different computational models to predict hydrogen bonds and conformer evolution

2020 ◽  
Vol 22 (14) ◽  
pp. 7497-7506 ◽  
Author(s):  
O. Palumbo ◽  
A. Cimini ◽  
F. Trequattrini ◽  
J.-B. Brubach ◽  
P. Roy ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Infrared Spectra ◽  
Computational Models ◽  
Far Infrared ◽  
Protic Ionic Liquids ◽  
Far Infrared Spectra

DFT calculations with the ωB97-D functional reproduce hydrogen bonding features of the far-infrared spectra of diethylmethylammonium methanesulfonate and diethylmethylammonium trifluoromethanesulfonate.

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