Experimental and Theoretical Evidence for Homogeneous Catalysis in the Gas-Phase Reaction of SiH2with H2O (and D2O):  A Combined Kinetic and Quantum Chemical Study

2004 ◽  
Vol 126 (21) ◽  
pp. 6816-6824 ◽  
Author(s):  
Rosa Becerra ◽  
Nicola Goldberg ◽  
J. Pat Cannady ◽  
Matthew J. Almond ◽  
J. Steven Ogden ◽  
...  
Keyword(s):  
Gas Phase ◽  
Homogeneous Catalysis ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Theoretical Evidence

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

Singlet (1Δg) O2 as an efficient tropospheric oxidizing agent: the gas phase reaction with the simplest Criegee intermediate

2020 ◽  
Vol 22 (35) ◽  
pp. 19870-19876
Author(s):  
Saptarshi Sarkar ◽  
Biman Bandyopadhyay
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Chemical Kinetic ◽  
Phase Reaction ◽  
Oxidizing Agent ◽  
Gas Phase Reaction ◽  
Kinetic Calculations ◽  
High Level

The reaction between CH2OO and 1Δg O2 has been investigated by means of high level quantum chemical and chemical kinetic calculations.

An alternative gas-phase electron diffraction and quantum chemical study of nitroethane

2010 ◽  
Vol 978 (1-3) ◽  
pp. 41-47 ◽  
Author(s):  
Igor F. Shishkov ◽  
Victor A. Sipachev ◽  
Piotr I. Dem’yanov ◽  
Olga V. Dorofeeva ◽  
Natalja Vogt ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Gas Phase Electron Diffraction

Quantum chemical study on the formation of isopropyl cyanide and its linear isomer in the interstellar medium

2020 ◽  
pp. 1-11
Author(s):  
Keshav Kumar Singh ◽  
Poonam Tandon ◽  
Alka Misra ◽  
Shivani ◽  
Manisha Yadav ◽  
...  
Keyword(s):  
Amino Acids ◽  
Interstellar Medium ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dark Cloud ◽  
Water Ice ◽  
Hydrocarbon Radicals

Abstract The formation mechanism of linear and isopropyl cyanide (hereafter n-PrCN and i-PrCN, respectively) in the interstellar medium (ISM) has been proposed from the reaction between some previously detected small cyanides/cyanide radicals and hydrocarbons/hydrocarbon radicals. n-PrCN and i-PrCN are nitriles therefore, they can be precursors of amino acids via Strecker synthesis. The chemistry of i-PrCN is especially important since it is the first and only branched molecule in ISM, hence, it could be a precursor of branched amino acids such as leucine, isoleucine, etc. Therefore, both n-PrCN and i-PrCN have significant astrobiological importance. To study the formation of n-PrCN and i-PrCN in ISM, quantum chemical calculations have been performed using density functional theory at the MP2/6-311++G(2d,p)//M062X/6-311+G(2d,p) level. All the proposed reactions have been studied in the gas phase and the interstellar water ice. It is found that reactions of small cyanide with hydrocarbon radicals result in the formation of either large cyanide radicals or ethyl and vinyl cyanide, both of which are very important prebiotic interstellar species. They subsequently react with the radicals CH2 and CH3 to yield n-PrCN and i-PrCN. The proposed reactions are efficient in the hot cores of SgrB2 (N) (where both n-PrCN and i-PrCN were detected) due to either being barrierless or due to the presence of a permeable entrance barrier. However, the formation of n-PrCN and i-PrCN from the ethyl and vinyl cyanide always has an entrance barrier impermeable in the dark cloud; therefore, our proposed pathways are inefficient in the deep regions of molecular clouds. It is also observed that ethyl and vinyl cyanide serve as direct precursors to n-PrCN and i-PrCN and their abundance in ISM is directly related to the abundance of both isomers of propyl cyanide in ISM. In all the cases, reactions in the ice have smaller barriers compared to their gas-phase counterparts.

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