NDLI: A DFT study on the thermal decomposition of 2-chloroethylsilane

Content Provider	Springer Nature Link
Author	Bei, Yiling Liu, Qingyang Feng, Shengyu
Copyright Year	2012
Abstract	The thermal decomposition of 2-chloroethylsilane (H$_{3}$SiCH$_{2}$CH$_{2}$Cl) was investigated by density functional theory (DFT) method at the B3LYP/6-311G(d,p) level. The structures of reactants, transition states, and products were located and fully optimized at the B3LYP/6-311G(d,p) level, and the geometries of various stationary points and harmonic vibrational frequencies were calculated at the same level. The reaction paths were investigated and confirmed by intrinsic reaction coordinate calculation at the B3LYP/6-311G(d,p) level. The results showed that the thermal decomposition of 2-chloroethylsilane could happen in one pathway. The chlorine migrated with negative charge from the β-carbon toward the silicon resulting in the C$_{β}$–Cl bond dissociated, then the C$_{α}$–Si bond length increased passing through a four-centered transition state to form chlorosilane (H$_{3}$SiCl) and ethene (CH$_{2}$=CH$_{2}$). The B3LYP/6-311G(d,p) barrier for the decomposition reactions was 177.0 kJ mol$^{−1}$. The halogen-substituent effects on 2-chloroethylsilane showed that the less negative charges on β-carbon atoms made the reaction more likely to occur. Changes in thermodynamic function, equilibrium constant, and reaction rate constant in Eyring transition state theory were calculated over a temperature range of 400–1,500 K.
Starting Page	1533
Ending Page	1538
Page Count	6
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	23
Issue Number	5
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2012-02-16
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	2-Chloroethylsilane Thermal decomposition Ab initio calculation Density functional theory Physical Chemistry Computer Applications in Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

A density functional theory study on acetylene-functionalized BN nanotubes

A DFT-Based Study of the Low-Energy Electronic Structures and Properties of Small Gold Clusters

First-principles DFT study of cyclic and acyclic nucleoside phosphonates

Ab initio and DFT theory studies of interaction of thymine with formaldehyde

Ab initio and DFT conformational study on nitrosamine (H$_{2}$N–N=O) and N-Nitrosodimethylamine [(CH$_{3}$)$_{2}$N–N=O]

A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface

Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical study

Ab initio and DFT studies of hydrogen bond interactions in difluoroacetic acid dimer

An Ab Initio Molecular Orbital Theory and Density Functional Theory (DFT) Study of Conformers and Rotamers of 4-Substituted (Methyl, Hydroxymethyl, Methanoyl, Ethanoyl, Cyano, Fluoro, Chloro, Bromo, Acetoxy) Tetrahydro-2H-thiopyran-1,1-dioxides

A DFT study on the thermal decomposition of 2-chloroethylsilane

Similar Documents

A density functional theory study on acetylene-functionalized BN nanotubes

A DFT-Based Study of the Low-Energy Electronic Structures and Properties of Small Gold Clusters

First-principles DFT study of cyclic and acyclic nucleoside phosphonates

Ab initio and DFT theory studies of interaction of thymine with formaldehyde

Ab initio and DFT conformational study on nitrosamine (H$_{2}$N–N=O) and N-Nitrosodimethylamine [(CH$_{3}$)$_{2}$N–N=O]

A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface

Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical study

Ab initio and DFT studies of hydrogen bond interactions in difluoroacetic acid dimer

An Ab Initio Molecular Orbital Theory and Density Functional Theory (DFT) Study of Conformers and Rotamers of 4-Substituted (Methyl, Hydroxymethyl, Methanoyl, Ethanoyl, Cyano, Fluoro, Chloro, Bromo, Acetoxy) Tetrahydro-2H-thiopyran-1,1-dioxides

A DFT study on the thermal decomposition of 2-chloroethylsilane