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

Complex between Formic Acid and Nitrous Oxide: A Matrix-Isolation and Computational Study

2017 ◽  
Vol 121 (45) ◽  
pp. 8728-8737 ◽  
Author(s):  
Luís Duarte ◽  
Iiris Rekola ◽  
Leonid Khriachtchev
Keyword(s):  
Nitrous Oxide ◽  
Formic Acid ◽  
Computational Study ◽  
Matrix Isolation

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.

scholarly journals C-(β-d-Glucopyranosyl)formamidrazones, formic acid hydrazides and their transformations into 3-(β-d-glucopyranosyl)-5-substituted-1,2,4-triazoles: a synthetic and computational study

Tetrahedron ◽  
2013 ◽  
Vol 69 (48) ◽  
pp. 10391-10404 ◽  
Author(s):  
Éva Bokor ◽  
Attila Fekete ◽  
Gergely Varga ◽  
Béla Szőcs ◽  
Katalin Czifrák ◽  
...  
Keyword(s):  
Formic Acid ◽  
Computational Study

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

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
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