Fingerprints of inter- and intramolecular hydrogen bonding in saligenin–water clusters revealed by mid- and far-infrared spectroscopy

2017 ◽  
Vol 19 (31) ◽  
pp. 20343-20356 ◽  
Author(s):  
Daniël J. Bakker ◽  
Arghya Dey ◽  
Daniel P. Tabor ◽  
Qin Ong ◽  
Jérôme Mahé ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Electrostatic Interactions ◽  
Water Clusters ◽  
Far Infrared ◽  
Intramolecular Hydrogen Bonding ◽  
Far Infrared Spectroscopy ◽  
Intramolecular Hydrogen

Saligenin (2-(hydroxymethyl)phenol) exhibits both strong and weak intramolecular electrostatic interactions.

Intramolecular Hydrogen Bonding Motifs in Deprotonated Glycine Peptides by Cryogenic Ion Infrared Spectroscopy

2014 ◽  
Vol 118 (22) ◽  
pp. 3906-3912 ◽  
Author(s):  
Brett M. Marsh ◽  
Erin M. Duffy ◽  
Michael T. Soukup ◽  
Jia Zhou ◽  
Etienne Garand
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen ◽  
Glycine Peptides

Far infrared spectroscopy of hydrogen bonding collective motions in complex molecular systems

2017 ◽  
Vol 53 (60) ◽  
pp. 8389-8399 ◽  
Author(s):  
Youssef El Khoury ◽  
Petra Hellwig
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Far Infrared ◽  
Molecular Structures ◽  
Intramolecular Interactions ◽  
Far Infrared Spectroscopy ◽  
Molecular Systems ◽  
Collective Motions

Far infrared spectroscopy as a tool for the study of inter and intramolecular interactions in complex molecular structures.

Intramolecular hydrogen bonding in ortho-substituted N,N-dimethylbenzamides

1980 ◽  
Vol 33 (6) ◽  
pp. 1285 ◽  
Author(s):  
CW Fong
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Chemical Shift ◽  
Hydrogen Bonds ◽  
Carbonyl Group ◽  
Substituent Effects ◽  
Intramolecular Hydrogen Bonding ◽  
Downfield Shift ◽  
Conformational Isomers ◽  
Intramolecular Hydrogen

Intramolecular hydrogen bonding in o-hydroxy-, o-amino- and o-mercapto- N,N-dimethylbenzamide has been examined with the help of 1H, 13C n.m.r. and infrared spectroscopy, a study of barriers to rotation about the C- N bond, and a study of substituent effects using a multi-substituent parameter equation. The cyclic intramolecular hydrogen-bonded structure for the o-mercapto compound is non-planar, and conformational isomers have been detected. The order of relative energies of the hydrogen bonds formed in o-substituted N,N-dimethylbenzamides is OH > NH2 > SH, as determined from a rotational barrier probe. It has beenverified that intramolecular hydrogen bonding causes a downfield shift of the 13C n.m.r. chemical shift of the carbonyl group in these compounds.

scholarly journals Evidence of the CH⋯O HydrogenBonding in Imidazolium-Based Ionic Liquids from Far-Infrared Spectroscopy Measurements and DFT Calculations

2021 ◽  
Vol 22 (11) ◽  
pp. 6155
Author(s):  
Oriele Palumbo ◽  
Adriano Cimini ◽  
Francesco Trequattrini ◽  
Jean-Blaise Brubach ◽  
Pascale Roy ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Infrared Spectroscopy ◽  
Dft Calculations ◽  
Computational Study ◽  
Far Infrared ◽  
Intermolecular Forces ◽  
Complete Agreement ◽  
Far Infrared Spectroscopy ◽  
Absorption Bands

Knowledge of all the intermolecular forces occurring in ionic liquids (ILs) is essential to master their properties. Aiming at investigating the weaker hydrogen bonding in aprotic liquids, the present work combined computational study and far-infrared spectroscopy on four imidazolium-based ILs with different anions. The DFT calculations of the ionic couples, using the wB97X-D functional and considering both the empirical dispersion corrections and the presence of a polar solvent, show that, for all samples, the lowest energy configurations of the ion pair present H atoms, directly bound to C atoms of the cation and close to O atoms of the anion, capable of creating moderate to weak hydrogen bonding with anions. For the liquids containing anions of higher bonding ability, the absorption curves generated from the calculated vibrational frequencies and intensities show absorption bands between 100 and 125 cm−1 corresponding to the stretching of the hydrogen bond. These indications are in complete agreement with the presently reported temperature dependence of the far-infrared spectrum, where the stretching modes of the hydrogen bonding are detected only for samples presenting a moderate interaction and become particularly prominent at low temperatures. Moreover, from the analysis of the infrared spectra, the occurrence of various phase transitions as a function of temperature was detected, and the difference in the average energy between the H-bonded and the dispersion-governed molecular configurations was evaluated.

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