Direct ab initio study on the rate constants of radical C-2(A(3)Pi(u))+C3H8 reaction
(2013) In Journal of Molecular Modeling 19(3). p.1009-1018- Abstract
- The mechanism and kinetics of the radical C-3(2) + C3H8 reaction have been investigated theoretically by direct ab initio kinetics over a wide temperature range. The potential energy surfaces have been constructed at the CCSD(T)/B3//UMP2/B1 levels of theory. The electron transfer was also analyzed by quasi-restricted orbital (QRO) in detail. It was shown that all these channels proceed exclusively via hydrogen abstraction. The overall ICVT/SCT rate constants are in agreement with the available experimental results. The prediction shows that the secondary hydrogen of C3H8 abstraction by C-3(2) radical is the major pathway at low temperatures (below 700 K), while as the temperature increases, the primary hydrogen of C3H8 abstraction becomes... (More)
- The mechanism and kinetics of the radical C-3(2) + C3H8 reaction have been investigated theoretically by direct ab initio kinetics over a wide temperature range. The potential energy surfaces have been constructed at the CCSD(T)/B3//UMP2/B1 levels of theory. The electron transfer was also analyzed by quasi-restricted orbital (QRO) in detail. It was shown that all these channels proceed exclusively via hydrogen abstraction. The overall ICVT/SCT rate constants are in agreement with the available experimental results. The prediction shows that the secondary hydrogen of C3H8 abstraction by C-3(2) radical is the major pathway at low temperatures (below 700 K), while as the temperature increases, the primary hydrogen of C3H8 abstraction becomes more important and more favorable. A negative temperature dependence of the rate constants for the reaction of C-3(2) + C3H8 was observed. The three-(k (3)) and four-parameter (k (4)) rate-temperature expressions were also provided within 243-2000 K to facilitate future experimental studies. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3670077
- author
- Huo, Rui-Ping ; Zhang, Xiang ; Huang, Xu-Ri ; Li, Jilai LU and Sun, Chia-Chung
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- C-2, Chemical kinetics, Rate constant, Variational transition-state, theory
- in
- Journal of Molecular Modeling
- volume
- 19
- issue
- 3
- pages
- 1009 - 1018
- publisher
- Springer
- external identifiers
-
- wos:000315349800005
- scopus:84877148784
- pmid:23108701
- ISSN
- 1610-2940
- DOI
- 10.1007/s00894-012-1616-8
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 29be1532-b9b4-4a16-9c4b-3cd936fa3a32 (old id 3670077)
- date added to LUP
- 2016-04-01 09:53:47
- date last changed
- 2023-01-01 23:09:47
@article{29be1532-b9b4-4a16-9c4b-3cd936fa3a32, abstract = {{The mechanism and kinetics of the radical C-3(2) + C3H8 reaction have been investigated theoretically by direct ab initio kinetics over a wide temperature range. The potential energy surfaces have been constructed at the CCSD(T)/B3//UMP2/B1 levels of theory. The electron transfer was also analyzed by quasi-restricted orbital (QRO) in detail. It was shown that all these channels proceed exclusively via hydrogen abstraction. The overall ICVT/SCT rate constants are in agreement with the available experimental results. The prediction shows that the secondary hydrogen of C3H8 abstraction by C-3(2) radical is the major pathway at low temperatures (below 700 K), while as the temperature increases, the primary hydrogen of C3H8 abstraction becomes more important and more favorable. A negative temperature dependence of the rate constants for the reaction of C-3(2) + C3H8 was observed. The three-(k (3)) and four-parameter (k (4)) rate-temperature expressions were also provided within 243-2000 K to facilitate future experimental studies.}}, author = {{Huo, Rui-Ping and Zhang, Xiang and Huang, Xu-Ri and Li, Jilai and Sun, Chia-Chung}}, issn = {{1610-2940}}, keywords = {{C-2; Chemical kinetics; Rate constant; Variational transition-state; theory}}, language = {{eng}}, number = {{3}}, pages = {{1009--1018}}, publisher = {{Springer}}, series = {{Journal of Molecular Modeling}}, title = {{Direct ab initio study on the rate constants of radical C-2(A(3)Pi(u))+C3H8 reaction}}, url = {{http://dx.doi.org/10.1007/s00894-012-1616-8}}, doi = {{10.1007/s00894-012-1616-8}}, volume = {{19}}, year = {{2013}}, }