Chem. J. Chinese Universities ›› 2016, Vol. 37 ›› Issue (3): 513.doi: 10.7503/cjcu20150742
• Physical Chemistry • Previous Articles Next Articles
GAO Zhifang, WANG Weina, MA Qian, LIU Fengyi, WANG Wenliang*
Received:
2015-09-22
Online:
2016-03-10
Published:
2016-01-24
Contact:
WANG Wenliang
Supported by:
CLC Number:
TrendMD:
GAO Zhifang, WANG Weina, MA Qian, LIU Fengyi, WANG Wenliang. Theoretical Studies on the Reaction Mechanism of Criegee Intermediates CH3CHOO with OH Radicals†[J]. Chem. J. Chinese Universities, 2016, 37(3): 513.
Fig.1 Optimized geometries of stationary point of syn-CH3CHOO+OH(A) and anti-CH3CHOO+OH(B) at the B3LYP/6-311+G(d,p) level The values in parentheses are at the CCSD(T)/6-311+G(d,p) level. The bond lengths are in nm.
Species | ΔfH0—/(kJ·mol-1) | Species | ΔfH0—/(kJ·mol-1) |
---|---|---|---|
CH3CHO | -166.54(-170.70[ | RC3 | 91.01 |
CH3C(O)OH | -430.54(-432.30[ | syn-CH3CHOO | 37.78 |
CH2CHOH | -123.67(-128.00[ | anti-CH3CHOO | 52.69 |
CH3CH(OH)(OO)PC4 | -216.36 | syn-CH2CHOO | 108.91 |
CH2CH(OH)(OOH)PC4-2 | -142.69 | syn-CH3COO | 224.21 |
CH3CH(OH)(OO)PC9 | -220.76 | anti-CH2CHOO | 104.74 |
RC1 | 107.80 | anti-CH3COO | 302.44 |
RC2 | 84.69 |
Table 1 Formation enthalpies ΔfH0— for some species at the G4 level
Species | ΔfH0—/(kJ·mol-1) | Species | ΔfH0—/(kJ·mol-1) |
---|---|---|---|
CH3CHO | -166.54(-170.70[ | RC3 | 91.01 |
CH3C(O)OH | -430.54(-432.30[ | syn-CH3CHOO | 37.78 |
CH2CHOH | -123.67(-128.00[ | anti-CH3CHOO | 52.69 |
CH3CH(OH)(OO)PC4 | -216.36 | syn-CH2CHOO | 108.91 |
CH2CH(OH)(OOH)PC4-2 | -142.69 | syn-CH3COO | 224.21 |
CH3CH(OH)(OO)PC9 | -220.76 | anti-CH2CHOO | 104.74 |
RC1 | 107.80 | anti-CH3COO | 302.44 |
RC2 | 84.69 |
Fig.5 Fitted plots of the rate constants vs. the reciprocal of temperature for the favorable channels over the range of 200—1000 Ka. syn-β-Hab(R2); b. syn-Oxi(R3); c. syn-Add(R5); d. anti-α-Hab(R6); e. anti-Oxi(R8); f. anti-Add(R10).
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