H-Bonding of Sulfuric Acid with Its Decomposition Products: An Infrared Matrix Isolation and Computational Study of the H2SO4·H2O·SO3 Complex

2016 ◽  
Vol 120 (20) ◽  
pp. 3450-3455 ◽  
Author(s):  
Mark Rozenberg ◽  
Aharon Loewenschuss ◽  
Claus J. Nielsen
Keyword(s):  
Sulfuric Acid ◽  
Computational Study ◽  
Matrix Isolation ◽  
Decomposition Products

Hydrogen Bonding in the Sulfuric Acid–Methanol–Water System: A Matrix Isolation and Computational Study

2014 ◽  
Vol 119 (11) ◽  
pp. 2271-2280 ◽  
Author(s):  
Mark Rozenberg ◽  
Aharon Loewenschuss ◽  
Claus J. Nielsen
Keyword(s):  
Hydrogen Bonding ◽  
Sulfuric Acid ◽  
Computational Study ◽  
Matrix Isolation ◽  
Water System ◽  
System A

H-Bonding of Formic Acid with Its Decomposition Products: A Matrix Isolation and Computational Study of the HCOOH/CO and HCOOH/CO2 Complexes

2015 ◽  
Vol 119 (31) ◽  
pp. 8497-8502 ◽  
Author(s):  
Mark Rozenberg ◽  
Aharon Loewenschuss ◽  
Claus J. Nielsen
Keyword(s):  
Formic Acid ◽  
Computational Study ◽  
Matrix Isolation ◽  
Decomposition Products

Acetonitrile/sulfuric acid/water clusters: A matrix isolation infrared and computational study

2020 ◽  
Vol 1199 ◽  
pp. 126948
Author(s):  
Mark Rozenberg ◽  
Aharon Loewenschuss ◽  
Claus J. Nielsen
Keyword(s):  
Sulfuric Acid ◽  
Water Clusters ◽  
Computational Study ◽  
Matrix Isolation ◽  
Acid Water

A vibrational spectroscopic and computational study of the structures of protonated imidacloprid and its fragmentation products in the gas phase

2021 ◽  
Vol 23 (5) ◽  
pp. 3377-3388
Author(s):  
Kelsey J. Menard ◽  
Jonathan Martens ◽  
Travis D. Fridgen
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Computational Study ◽  
Unimolecular Decomposition ◽  
Decomposition Products

Vibrational spectroscopy and computational chemistry studies were combined with the aim of elucidating the structures of protonated imidacloprid (pIMI), and its unimolecular decomposition products.

Identifying Thermal Decomposition Products of Nitrate Ester Explosives Using Gas Chromatography–Vacuum Ultraviolet Spectroscopy: An Experimental and Computational Study

2020 ◽  
Vol 74 (12) ◽  
pp. 1486-1495 ◽  
Author(s):  
Courtney A. Cruse ◽  
Jingzhi Pu ◽  
John V. Goodpaster
Keyword(s):  
Thermal Decomposition ◽  
Gas Chromatography ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Computational Study ◽  
Ultraviolet Spectroscopy ◽  
Decomposition Products ◽  
Nitrate Ester ◽  
Vacuum Ultraviolet Spectroscopy ◽  
Synchrotron Spectroscopy

Analysis of nitrate ester explosives (e.g., nitroglycerine) using gas chromatography–vacuum ultraviolet spectroscopy (GC–VUV) results in their thermal decomposition into nitric oxide, water, carbon monoxide, oxygen, and formaldehyde. These decomposition products exhibit highly structured spectra in the VUV that is not seen in larger molecules. Computational analysis using time-dependent density functional theory (TDDFT) was utilized to investigate the excited states and vibronic transitions of these decomposition products. The experimental and computational results are compared with those in previous literature using synchrotron spectroscopy, electron energy loss spectroscopy (EELS), photoabsorption spectroscopy, and other computational excited state methods. It was determined that a benchtop GC–VUV detector gives comparable results to those previously reported, and TDDFT could predict vibronic spacing and model molecular orbital diagrams.

scholarly journals A Matrix Isolation and Computational Study of Molecular Palladium Fluorides: Does PdF6 Exist?

2016 ◽  
Vol 55 (3) ◽  
pp. 1108-1123 ◽  
Author(s):  
Antony V. Wilson ◽  
Timothy Nguyen ◽  
Felix Brosi ◽  
Xuefeng Wang ◽  
Lester Andrews ◽  
...  
Keyword(s):  
Computational Study ◽  
Matrix Isolation

Evidence for Phosphorus Bonding in Phosphorus Trichloride–Methanol Adduct: A Matrix Isolation Infrared and ab Initio Computational Study

2015 ◽  
Vol 119 (14) ◽  
pp. 3440-3451 ◽  
Author(s):  
Prasad Ramesh Joshi ◽  
N. Ramanathan ◽  
K. Sundararajan ◽  
K. Sankaran
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Matrix Isolation ◽  
Phosphorus Trichloride

Vibrational Spectrum ofm-Benzyne:  A Matrix Isolation and Computational Study†

2002 ◽  
Vol 124 (44) ◽  
pp. 13072-13079 ◽  
Author(s):  
Wolfram Sander ◽  
Michael Exner ◽  
Michael Winkler ◽  
Andreas Balster ◽  
Angelica Hjerpe ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Computational Study ◽  
Matrix Isolation

scholarly journals Matrix Isolation and Computational Study of the Photochemistry of 1,3,2,4-Benzodithiadiazine

2007 ◽  
Vol 111 (5) ◽  
pp. 817-824 ◽  
Author(s):  
Nina P. Gritsan ◽  
Elena A. Pritchina ◽  
Thomas Bally ◽  
Alexander Yu. Makarov ◽  
Andrey V. Zibarev
Keyword(s):  
Computational Study ◽  
Matrix Isolation

scholarly journals Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study

2010 ◽  
Vol 10 (10) ◽  
pp. 4961-4974 ◽  
Author(s):  
V. Loukonen ◽  
T. Kurtén ◽  
I. K. Ortega ◽  
H. Vehkamäki ◽  
A. A. H. Pádua ◽  
...  
Keyword(s):  
Sulfuric Acid ◽  
Quantum Chemistry ◽  
Computational Study ◽  
Water Molecules ◽  
Enhancing Effect ◽  
Formation Energies

Abstract. We have studied the hydration of sulfuric acid – ammonia and sulfuric acid – dimethylamine clusters using quantum chemistry. We calculated the formation energies and thermodynamics for clusters of one ammonia or one dimethylamine molecule together with 1–2 sulfuric acid and 0–5 water molecules. The results indicate that dimethylamine enhances the addition of sulfuric acid to the clusters much more efficiently than ammonia when the number of water molecules in the cluster is either zero, or greater than two. Further hydrate distribution calculations reveal that practically all dimethylamine-containing two-acid clusters will remain unhydrated in tropospherically relevant circumstances, thus strongly suggesting that dimethylamine assists atmospheric sulfuric acid nucleation much more effectively than ammonia.

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