Gas-Phase Reactions Regarding GaN Crystal Growth in a Carbon-Based Transport System: A Quantum Chemical Study

2013 ◽  
Vol 13 (4) ◽  
pp. 1445-1457 ◽  
Author(s):  
Oleg B. Gadzhiev ◽  
Peter G. Sennikov ◽  
Alexander I. Petrov ◽  
Daniela Gogova ◽  
Dietmar Siche
Keyword(s):  
Crystal Growth ◽  
Gas Phase ◽  
Transport System ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Gas Phase Reactions ◽  
System A ◽  
Gan Crystal ◽  
Carbon Based

Correction to Gas-Phase Reactions Regarding GaN Crystal Growth in a Carbon-Based Transport System: A Quantum Chemical Study

2013 ◽  
Vol 13 (12) ◽  
pp. 5507-5507
Author(s):  
Oleg B. Gadzhiev ◽  
Peter G. Sennikov ◽  
Alexander I. Petrov ◽  
Daniela Gogova ◽  
Dietmar Siche
Keyword(s):  
Crystal Growth ◽  
Gas Phase ◽  
Transport System ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Gas Phase Reactions ◽  
System A ◽  
Gan Crystal ◽  
Carbon Based

scholarly journals A twist on the reaction of the CN radical with methylamine in the interstellar medium: new hints from a state-of-the-art quantum-chemical study

2020 ◽  
Vol 496 (4) ◽  
pp. 4298-4310 ◽  
Author(s):  
Cristina Puzzarini ◽  
Zoi Salta ◽  
Nicola Tasinato ◽  
Jacopo Lupi ◽  
Carlo Cavallotti ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
State Of The Art ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Gas Phase Reactions ◽  
Neutral Gas ◽  
Dust Grain ◽  
Complex Organic

ABSTRACT Despite the fact that the majority of current models assume that interstellar complex organic molecules (iCOMs) are formed on dust–grain surfaces, there is some evidence that neutral gas-phase reactions play an important role. In this paper, we investigate the reaction occurring in the gas phase between methylamine (CH3NH2) and the cyano (CN) radical, for which only fragmentary and/or inaccurate results have been reported to date. This case study allows us to point out the pivotal importance of employing quantum-chemical calculations at the state of the art. Since the two major products of the CH3NH2 + CN reaction, namely the CH3NH and CH2NH2 radicals, have not been spectroscopically characterized yet, some effort has been made for filling this gap.

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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