How Many Methanol Molecules Effectively Solvate an Excess Proton in the Gas Phase?: Infrared Spectroscopy of H+(Methanol)n-Benzene Clusters

2021 ◽  
Author(s):  
Takeru Kato ◽  
Asuka Fujii
Keyword(s):  
Infrared Spectroscopy ◽  
Hydrogen Bonds ◽  
Gas Phase ◽  
Hydrogen Bonded

An excess proton in a hydrogen-bonded system enhances the strength of hydrogen bonds of surrounding molecules. The extent of this influence can be a measure of the number of molecules...

Infrared spectroscopy of hydrogen-bonded CHCl3–SO2 in the gas phase

2006 ◽  
Vol 124 (21) ◽  
pp. 214316 ◽  
Author(s):  
Susan Chung ◽  
Michael Hippler
Keyword(s):  
Infrared Spectroscopy ◽  
Gas Phase ◽  
Hydrogen Bonded

Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase

2015 ◽  
Vol 136 ◽  
pp. 95-99 ◽  
Author(s):  
K.S. Rutkowski ◽  
S.M. Melikova ◽  
O.V. Linok ◽  
B. Czarnik-Matusewicz ◽  
M. Rospenk
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Hydrogen Bonded

scholarly journals Femtosecond Mid-Infrared Spectroscopy of Hydrogen-Bonded Liquids

1999 ◽  
Vol 19 (1-4) ◽  
pp. 83-90 ◽  
Author(s):  
S. Woutersen ◽  
U. Emmerichs ◽  
H. J. Bakker
Keyword(s):  
Hydrogen Bond ◽  
Infrared Spectroscopy ◽  
Hydrogen Bonds ◽  
Pump Probe ◽  
Mid Infrared ◽  
Hydrogen Bond Strength ◽  
Stretching Vibration ◽  
Probe Spectroscopy ◽  
Femtosecond Time Scale ◽  
Hydrogen Bonded

We perform femtosecond mid-infrared pump-probe spectroscopy on hydrogen-bonded ethanol dissolved in CCl4. We find that upon excitation of the OH-stretching vibration the hydrogen bonds are predissociated on a femtosecond time scale, and that the predissociation time constant depends strongly on the hydrogen-bond strength.

Gas-Phase Clustering of NO+ with H2S and H2O

2007 ◽  
Vol 72 (8) ◽  
pp. 1122-1138 ◽  
Author(s):  
Milan Uhlár ◽  
Ivan Černušák
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Gas Phase ◽  
Saddle Points ◽  
Solvent Molecule ◽  
Local Minima ◽  
Additional Water ◽  
Three Body ◽  
Rain Formation ◽  
Stable Structures

The complex NO+·H2S, which is assumed to be an intermediate in acid rain formation, exhibits thermodynamic stability of ∆Hº300 = -76 kJ mol-1, or ∆Gº300 = -47 kJ mol-1. Its further transformation via H-transfer is associated with rather high barriers. One of the conceivable routes to lower the energy of the transition state is the action of additional solvent molecule(s) that can mediate proton transfer. We have studied several NO+·H2S structures with one or two additional water molecule(s) and have found stable structures (local minima), intermediates and saddle points for the three-body NO+·H2S·H2O and four-body NO+·H2S·(H2O)2 clusters. The hydrogen bonds network in the four-body cluster plays a crucial role in its conversion to thionitrous acid.

scholarly journals Taming nitroformate through encapsulation with nitrogen-rich hydrogen-bonded organic frameworks

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Jichuan Zhang ◽  
Yongan Feng ◽  
Richard J. Staples ◽  
Jiaheng Zhang ◽  
Jean’ne M. Shreeve
Keyword(s):  
Thermal Stability ◽  
Hydrogen Bonds ◽  
Self Assembly ◽  
Energetic Materials ◽  
Decomposition Temperature ◽  
High Oxygen Content ◽  
The Poor ◽  
Simple Preparation ◽  
First Time ◽  
Hydrogen Bonded

AbstractOwing to its simple preparation and high oxygen content, nitroformate [−C(NO2)3, NF] is an extremely attractive oxidant component for propellants and explosives. However, the poor thermostability of NF-based derivatives has been an unconquerable barrier for more than 150 years, thus hindering its application. In this study, the first example of a nitrogen-rich hydrogen-bonded organic framework (HOF-NF) is designed and constructed through self-assembly in energetic materials, in which NF anions are trapped in pores of the resulting framework via the dual force of ionic and hydrogen bonds from the strengthened framework. These factors lead to the decomposition temperature of the resulting HOF-NF moiety being 200 °C, which exceeds the challenge of thermal stability over 180 °C for the first time among NF-based compounds. A large number of NF-based compounds with high stabilities and excellent properties can be designed and synthesized on the basis of this work.

Relevance of hydrogen bonded associates on the transport properties and nanoscale dynamics of liquid and supercooled 2-propanol

2021 ◽  
Author(s):  
Yanqin Zhai ◽  
Peng Luo ◽  
Michihiro Nagao ◽  
Kenji Nakajima ◽  
Tatsuya Kikuchi ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Transport Properties ◽  
Structural Relaxation ◽  
Model System ◽  
Mesoscale Structures ◽  
Nanoscale Dynamics ◽  
Hydrogen Bonded

2-propanol was investigated, in both the liquid and supercooled states, as a model system to study how hydrogen bonds affect the structural relaxation and the dynamics of mesoscale structures, of...

scholarly journals Spectroscopic, X-ray Diffraction and Density Functional Theory Study of Intra- and Intermolecular Hydrogen Bonds in Ortho-(4-tolylsulfonamido)benzamides

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 926
Author(s):  
Malose J. Mphahlele ◽  
Eugene E. Onwu ◽  
Marole M. Maluleka
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Tetrahedral Geometry ◽  
Hindered Rotation ◽  
Hydrogen Bond Acceptor ◽  
Functional Theory ◽  
Vis Spectroscopy ◽  
Hydrogen Bonded

The conformations of the title compounds were determined in solution (NMR and UV-Vis spectroscopy) and in the solid state (FT-IR and XRD), complemented with density functional theory (DFT) in the gas phase. The nonequivalence of the amide protons of these compounds due to the hindered rotation of the C(O)–NH2 single bond resulted in two distinct resonances of different chemical shift values in the aromatic region of their 1H-NMR spectra. Intramolecular hydrogen bonding interactions between the carbonyl oxygen and the sulfonamide hydrogen atom were observed in the solution phase and solid state. XRD confirmed the ability of the amide moiety of this class of compounds to function as a hydrogen bond acceptor to form a six-membered hydrogen bonded ring and a donor simultaneously to form intermolecular hydrogen bonded complexes of the type N–H···O=S. The distorted tetrahedral geometry of the sulfur atom resulted in a deviation of the sulfonamide moiety from co-planarity of the anthranilamide scaffold, and this geometry enabled oxygen atoms to form hydrogen bonds in higher dimensions.

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