Please use this identifier to cite or link to this item:
http://hdl.handle.net/10397/96125
Title: | Towards high-level theoretical studies of large biodiesel molecules : an ONIOM [QCISD(T)/CBS:DFT] study of hydrogen abstraction reactions of CnH2n+1COOCmH2m+1 + H | Authors: | Zhang, L Zhang, P |
Issue Date: | 7-Jan-2015 | Source: | Physical chemistry chemical physics, 7 Jan. 2015, v. 17, no. 1, p. 200-208 | Abstract: | Recent interest in biodiesel combustion urges the need for the theoretical chemical kinetics of large alkyl ester molecules. This is, however, computationally challenging for prevalent high-level electronic structure theory based methods. The hydrogen abstraction reactions of alky esters CnH2n+1COOCmH2m+1 (n = 1-5, 9, 15; m = 1, 2) by a hydrogen radical were investigated by a computational technique based on a two-layer ONIOM method, employing a QCISD(T)/CBS method for the high layer and a DFT method for the low layer. The calculated energy barriers and heats of reaction, using the ONIOM method with a minimum of the required chemically active portion, are in very good agreement with those obtained using the widely accepted high-level QCISD(T)/CBS theory because the computational errors were less than 0.1 kcal mol-1 for all the tested cases. The ONIOM[QCISD(T)/CBS:DFT] method provides a computationally accurate and affordable approach to the high-level theoretical chemical kinetics of large biodiesel molecules. | Publisher: | Royal Society of Chemistry | Journal: | Physical chemistry chemical physics | ISSN: | 1463-9076 | EISSN: | 1463-9084 | DOI: | 10.1039/c4cp03004d | Rights: | This journal is © the Owner Societies 2015 The following publication Zhang, L., & Zhang, P. (2015). Towards high-level theoretical studies of large biodiesel molecules: an ONIOM [QCISD (T)/CBS: DFT] study of hydrogen abstraction reactions of C n H 2n+ 1 COOC m H 2m+ 1+ H. Physical Chemistry Chemical Physics, 17(1), 200-208 is available at https://doi.org/10.1039/c4cp03004d. |
Appears in Collections: | Journal/Magazine Article |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Towards_High-level_Theoretical.pdf | Pre-Published version | 477.9 kB | Adobe PDF | View/Open |
Page views
49
Last Week
0
0
Last month
Citations as of May 19, 2024
Downloads
66
Citations as of May 19, 2024
SCOPUSTM
Citations
28
Citations as of May 16, 2024
WEB OF SCIENCETM
Citations
26
Citations as of May 16, 2024
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.