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231223s2009 xx |||||o 00| ||eng c |
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7 |
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|a 10.1002/jcc.21122
|2 doi
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|a pubmed24n0609.xml
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|a (DE-627)NLM182746933
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|a (NLM)18825693
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|a DE-627
|b ger
|c DE-627
|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Liu, Cun-Xi
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration
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|c 2009
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 24.06.2009
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|a Date Revised 02.04.2009
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|a published: Print
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|a Citation Status MEDLINE
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|a 2008 Wiley Periodicals, Inc.
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|a Owing to the significance in kinetic modeling of the oxidation and combustion mechanisms of hydrocarbons, a fast and relatively accurate method was developed for the prediction of Delta(f)H(298)(o) of alkyl peroxides. By this method, a raw Delta(f)H(298)(o) value was calculated from the optimized geometry and vibration frequencies at B3LYP/6-31G(d,p) level and then an accurate Delta(f)H(298)(o) value was obtained by a least-square procedure. The least-square procedure is a six-parameter linear equation and is validated by a leave-one out technique, giving a cross-validation squared correlation coefficient q(2) of 0.97 and a squared correlation coefficient of 0.98 for the final model. Calculated results demonstrated that the least-square calibration leads to a remarkable reduction of error and to the accurate Delta(f)H(298)(o) values within the chemical accuracy of 8 kJ mol(-1) except (CH(3))(2)CHCH(2)CH(2)CH(2)OOH which has an error of 8.69 kJ mol(-1). Comparison of the results by CBS-Q, CBS-QB3, G2, and G3 revealed that B3LYP/6-31G(d,p) in combination with a least-square calibration is reliable in the accurate prediction of the standard enthalpies of formation for alkyl peroxides. Standard entropies at 298 K and heat capacities in the temperature range of 300-1500 K for alkyl peroxides were also calculated using the rigid rotor-harmonic oscillator approximation
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Peroxides
|2 NLM
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|a Li, Ze-Rong
|e verfasserin
|4 aut
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|a Zhou, Chong-Wen
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Li, Xiang-Yuan
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 7 vom: 30. Mai, Seite 1007-15
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:30
|g year:2009
|g number:7
|g day:30
|g month:05
|g pages:1007-15
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.21122
|3 Volltext
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|d 30
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