Simulating infrared spectra and hydrogen bonding in cellulose Iβ at elevated temperatures

2011 ◽  
Vol 135 (13) ◽  
pp. 134506 ◽  
Author(s):  
Vishal Agarwal ◽  
George W. Huber ◽  
W. Curtis Conner ◽  
Scott M. Auerbach
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectra ◽  
Elevated Temperatures ◽  
Cellulose Iβ

Hydrogen bonding and conformation in cis- and trans-2-alkoxy-3-hydroxytetrahydrofurans

1968 ◽  
Vol 46 (1) ◽  
pp. 21-24 ◽  
Author(s):  
W. W. Zajac Jr. ◽  
F. Sweet ◽  
R. K. Brown
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectra ◽  
Hydroxyl Absorption ◽  
Cis And Trans ◽  
In Cis ◽  
Infrared Data ◽  
Hydrogen Bonded

Infrared spectra show both free and hydrogen bonded hydroxyl absorption in several trans-2-alkoxy-3-hydroxytetrahydrofurans. The extent of non-bonded hydroxyl is greater than that of bonded hydroxyl. Suggestions are made of possible conformations which might account for the infrared data.

Infrared spectra and hydrogen bonding of pentitols and pyranosides at 20 to 300 K

2000 ◽  
Vol 328 (3) ◽  
pp. 307-319 ◽  
Author(s):  
Mark Rozenberg ◽  
Aharon Loewenschuss ◽  
Yizhak Marcus
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectra

Hydrogen bonding in the gas phase: the thermodynamic properties of hydrogen fluoride-ether complexes and their far infrared spectra

1971 ◽  
Vol 322 (1548) ◽  
pp. 137-146 ◽  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Equilibrium Constants ◽  
Far Infrared ◽  
Methyl Ethyl ◽  
Rotational Contour ◽  
Stretching Vibration ◽  
Conformational Rearrangements ◽  
Far Infrared Spectra

The equilibrium constants of gas-phase complexes of HF with dimethyl, methyl ethyl and diethyl ether have been measured at several temperatures using the Benesi-Hildebrand approximation on the absorption band of the HF stretching vibration in the complex. From these, values of Δ H of — 43, — 38 and — 30 kJ mol -1 respectively, have been determined. They are interpreted in terms of conformational rearrangements of the ethers when they form hydrogen bonds. The far infrared spectra of the complexes with both HF and DF have also been recorded and in each case a band observed at around 180 cm -1 which is assigned to the intermolecular stretching mode of vibration. For the complex between HF and dimethyl ether a rotational contour has been observed at about 10 cm -1 .

Structure of [(CH3)2NH2]2CoCl4 at elevated temperatures

1999 ◽  
Vol 55 (5) ◽  
pp. 752-757 ◽  
Author(s):  
Amir H. Mahmoudkhani ◽  
Vratislav Langer
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Phase Transitions ◽  
Physical Properties ◽  
Electric Conductivity ◽  
Title Compound ◽  
Structural Changes ◽  
Elevated Temperatures ◽  
The Other ◽  
Cell Parameters

The crystal structure of the title compound, dimethylammonium tetrachlorocobaltate(II), has been determined at four temperatures between 297 and 366 K, in order to investigate possible phase transitions at 313 and 353 K [Kapustianik, Polovinko & Kaluza et al. (1996). Phys. Status Solidi A, 153, 117–122]. We found that there is no significant change either in the hydrogen-bonding network or in the cell parameters, apart from a linear dilatation with temperature. This study reveals that the anomalous variation in electric conductivity and some of the other physical properties of the compound cannot be explained by structural changes.

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.

Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil–Water Complexes and Uracil Dimers

2015 ◽  
Vol 119 (18) ◽  
pp. 4224-4236 ◽  
Author(s):  
Teresa Fornaro ◽  
Diletta Burini ◽  
Malgorzata Biczysko ◽  
Vincenzo Barone
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectra
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