scholarly journals Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG

2019 ◽  
Vol 123 (27) ◽  
pp. 5730-5741
Author(s):  
Daniel Beckett ◽  
Tarick J. El-Baba ◽  
Kevin Gilbert ◽  
David E. Clemmer ◽  
Krishnan Raghavachari
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical Calculations ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Quantum Chemical ◽  
Hydrogen Bond Networks

Investigation of corona discharge ionization of barbituric acid using ion mobility spectrometry along with quantum chemical calculations

2021 ◽  
Vol 27 (1) ◽  
pp. 39-47
Author(s):  
Masoumeh Ghahremani ◽  
Hafezeh Salehabadi ◽  
Hamed Bahrami ◽  
Massoud Amanlou
Keyword(s):  
Corona Discharge ◽  
Quantum Chemical Calculations ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Quantum Chemical ◽  
Barbituric Acid ◽  
Atmospheric Pressure Chemical Ionization ◽  
Dipole Moments ◽  
Injection Port ◽  
Acid Sample

This study aimed at examining atmospheric-pressure chemical ionization of barbituric acid through the corona discharge ion mobility spectrometry (CD-IMS) and the quantum chemical calculations. The results indicated two product ion peaks in the IMS spectrum of barbituric acid. The thermal decomposition of the barbituric acid sample was investigated by scanning the temperature of the injection port and analyzing the temporal evolution of the IMS peaks over elapsed time. It was found that the barbituric acid sample was not thermally decomposed in the injection port of the instrument. Experimental evidences were collected by changing the reactant ions, concentration of barbituric acid sample, and IMS cell temperature. The two observed peaks were then assigned to cationic form and oxygen protonated isomers of barbituric acid. The positions of the product ion peaks were explicated considering the dipole moments of the product ions.

Catalyst- and Solvent-Free Hydrophosphorylation of Ketones with Secondary Phosphine Oxides: Green Synthesis of Tertiary α-Hydroxyphosphine Oxides

Synthesis ◽  
2020 ◽  
Vol 52 (15) ◽  
pp. 2224-2232
Author(s):  
Boris A. Trofimov ◽  
Nina K. Gusarova ◽  
Nina I. Ivanova ◽  
Kseniya O. Khrapova ◽  
Pavel A. Volkov ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Green Chemistry ◽  
Green Synthesis ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Solvent Free ◽  
Secondary Phosphine ◽  
Phosphine Oxides ◽  
Intramolecular Hydrogen ◽  
Solvent Free Reaction

Tertiary α-hydroxyphosphine oxides have been synthesized via the catalyst- and solvent-free reaction between available secondary phosphine oxides and aliphatic, aromatic and heteroaromatic ketones at 20–62 °C in near to 96–98% yield. The developed method meets the requirements of green chemistry and the PASE (pot, atom, step economy) paradigm. According to quantum-chemical calculations at the B3LYP/6-311++G(d,p) level, the synthesized hydroxyphosphine oxides feature a weak (≈3 kcal·mol–1) O−H···O=P intramolecular hydrogen bond.

Weak intramolecular and intermolecular hydrogen bonding of benzyl alcohol, 2-phenylethanol and 2-phenylethylamine in the adsorption on graphitized thermal carbon black

2015 ◽  
Vol 17 (37) ◽  
pp. 24282-24293 ◽  
Author(s):  
V. V. Varfolomeeva ◽  
A. V. Terentev
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Carbon Black ◽  
Benzyl Alcohol ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Intermolecular Hydrogen Bonding ◽  
Weak Hydrogen Bond ◽  
Graphitized Thermal Carbon Black ◽  
Flexible Molecules

The present paper discusses the contemporary state of the studies of the weak hydrogen bond contribution to the adsorption of flexible molecules. We formulated the problems which can be solved today only using the NCI method and quantum chemical calculations.

Hydrogen-Bond Networks in Water Clusters (H2O)20: An Exhaustive Quantum-Chemical Analysis

ChemPhysChem ◽  
2010 ◽  
Vol 11 (2) ◽  
pp. 384-388 ◽  
Author(s):  
Andrei M. Tokmachev ◽  
Andrei L. Tchougréeff ◽  
Richard Dronskowski
Keyword(s):  
Hydrogen Bond ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Water Clusters ◽  
Quantum Chemical Analysis ◽  
Hydrogen Bond Networks
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