scholarly journals A quantum chemical study on gas phase decomposition pathways of triethylgallane (TEG, Ga(C2H5)3) and tert-butylphosphine (TBP, PH2(t-C4H9)) under MOVPE conditions

2014 ◽  
Vol 16 (32) ◽  
pp. 17018-17029 ◽  
Author(s):  
Andreas Stegmüller ◽  
Phil Rosenow ◽  
Ralf Tonner
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Phase Decomposition ◽  
Chemical Methods ◽  
Decomposition Products ◽  
Elementary Reactions ◽  
Quantum Chemical Methods ◽  
Precursor Molecules

Gas phase decomposition products of MOVPE precursor molecules TEG and TBP were identified via thermodynamic and kinetic data from a catalogue of 61 elementary reactions as calculated by quantum chemical methods.

scholarly journals A quantum chemical study on ˙Cl-initiated atmospheric degradation of acrylonitrile

RSC Advances ◽  
2017 ◽  
Vol 7 (33) ◽  
pp. 20574-20581 ◽  
Author(s):  
Jingyu Sun ◽  
Youxiang Shao ◽  
Wenzhong Wu ◽  
Yizhen Tang ◽  
Yunju Zhang ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Atmospheric Degradation ◽  
Atomic Chlorine

Degradation of acrylonitrile (CH2CHCN) by reaction with atomic chlorine was studied using quantum chemical methods.

Quantum chemical study on gas phase decomposition of ferulic acid

2018 ◽  
Vol 116 (14) ◽  
pp. 1895-1907 ◽  
Author(s):  
Anand Mohan Verma ◽  
Kushagra Agrawal ◽  
Harshal D. Kawale ◽  
Nanda Kishore
Keyword(s):  
Ferulic Acid ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Phase Decomposition

Quantum Chemical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Containing Aldehyde Groups

1995 ◽  
Vol 60 (8) ◽  
pp. 1310-1315
Author(s):  
Jaroslav Burda
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Aldehyde Group ◽  
Point Of View ◽  
Chemical Methods ◽  
Poly Vinyl Chloride ◽  
Quantum Chemical Methods ◽  
Aldehyde Groups ◽  
Force Potential

Thermal dehydrochlorination of syndiotactic oligomeric models of PVC with aldehyde groups is studied using semiempirical quantum chemical methods AM1 and MNDO. The possibility of both radical and ionic mechanism of HCl elimination is examined. From the results it follows that the homolytic detachment of chlorine from the carbon in β-position to the aldehyde group is preferred, followed by hydrogen splitting off. Hydrogen atom detachment from the carbon in α-position to the aldehyde group as the first step is found energetically less convenient. The dehydrochlorination of aldehyde-containing PVC model, especially of the first molecule from the chain, is remarkably easier in comparison with regular PVC model. However, the energetical preference is smaller for further HCl splitting off and, from the kinetic point of view, this process seems to be slower. The influence of the aldehyde group inductive effect on the driving force potential m(Ca-Cw) is apparent from the partial charge distributions.

A quantum-chemical study of pesticidal activity of phenylurea derivatives. The equilibrium geometries

1984 ◽  
Vol 49 (1) ◽  
pp. 190-196
Author(s):  
Vladimír Mocko ◽  
Karol Fiedler ◽  
Jaroslav Leška
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Herbicidal Activity ◽  
Sufficient Condition ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Conformational Geometry ◽  
Equilibrium Geometries

Quantum-chemical methods have been used to study geometry of 13 phenylurea derivatives with respect to their herbicidal activity. From energy hypersurfaces of the equilibrium geometries it was possible to determine the shape and evaluate the flexibility of the molecules. An interdependence is observed between space arrangement and herbicidal activity of some derivatives. However, the exception found indicate that conformational geometry of the molecules studied does not represent a sufficient condition for their herbicidal activity.

scholarly journals Quantum-chemical study of activation of yellow phosphorus by copper(II) chloride

2016 ◽  
pp. 4-9
Author(s):  
Akyl Tulegenov ◽  
Dina Akbayeva
Keyword(s):  
Transition Metal Complexes ◽  
Quantum Chemical ◽  
Catalytic Properties ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Oxidation Reactions ◽  
Chemical Methods ◽  
Yellow Phosphorus ◽  
Quantum Chemical Methods ◽  
Molecular Cations

Catalytic properties of Cu2+ ions in oxidation reactions of P4 were investigated in present work using quantum-chemical methods. The geometric structures of several transition metal complexes were determined. The oxidation of P4 molecules in reactions with alkane hydroxide compounds by means of interaction with Cu2+ ions is substantiated based on comparative analysis of energies. The mechanism of activation of P4 molecular cations is studied. The possibility of occurrence of the reaction is shown based on thermodynamic parameters.

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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