Structural assignment of small cationic silver clusters by far-infrared spectroscopy and DFT calculations

2017 ◽  
Vol 19 (29) ◽  
pp. 19360-19368 ◽  
Author(s):  
Johan van der Tol ◽  
Dewei Jia ◽  
Yejun Li ◽  
Valeriy Chernyy ◽  
Joost M. Bakker ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Dft Calculations ◽  
Vibrational Spectra ◽  
Far Infrared ◽  
Silver Clusters ◽  
Far Infrared Spectroscopy ◽  
Structural Assignment

The structures of cationic silver clusters Agn+ (n = 3–13) are investigated by comparing measured far-IR photodissociation spectra of cluster–argon complexes with calculated harmonic vibrational spectra.

Far-Infrared Spectroscopy of Small Neutral Silver Clusters

2006 ◽  
Vol 110 (26) ◽  
pp. 8060-8063 ◽  
Author(s):  
André Fielicke ◽  
Irene Rabin ◽  
Gerard Meijer
Keyword(s):  
Infrared Spectroscopy ◽  
Far Infrared ◽  
Silver Clusters ◽  
Far Infrared Spectroscopy

scholarly journals An insight into the intermolecular vibrational modes of dicationic ionic liquids through far-infrared spectroscopy and DFT calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (52) ◽  
pp. 30269-30276 ◽  
Author(s):  
Luca Guglielmero ◽  
Lorenzo Guazzelli ◽  
Alessandra Toncelli ◽  
Cinzia Chiappe ◽  
Alessandro Tredicucci ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Infrared Spectroscopy ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Far Infrared ◽  
Vibrational Modes ◽  
Far Infrared Spectroscopy ◽  
Dicationic Ionic Liquids ◽  
Insight Into

The minimal cluster of ions represents a reliable and computationally affordable model for the exploration of the intermolecular interactions of dicationic ionic liquids.

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.

Sign in / Sign up

Export Citation Format

Share Document