Study on Anharmonic Effect of the Unimolecular Reaction of CH2(D2)FO

被引：0

作者：

Zhong, Jingjun ^{[1
]}

Li, Qian ^{[1
]}

Luo, Ji ^{[1
]}

Xia, Wenwen ^{[1
]}

Yao, Li ^{[1
]}

Lin, S. H. ^{[2
]}

机构：

[1] Dalian Maritime Univ, Dalian 116026, Peoples R China

[2] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 10764, Taiwan

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2014年 / 35卷 / 12期

基金：

中国国家自然科学基金;

关键词：

RRKM theory; Rate constant; Anharmonic effect; Isotope effect; Unimolecular reaction; DENSITY-OF-STATES; RATE CONSTANTS; STATISTICAL COMPLEXIONS; CENTER-DOT; AB-INITIO; DISSOCIATION; HYDROFLUOROCARBONS; DECOMPOSITION; OSCILLATORS; COMPUTATION;

D O I：

10.5012/bkcs.2014.35.12.3559

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Study on the unimolecular reaction for CH2FO and CD2FO is carried out. The structures, energy barriers and zero point energy of the three channels in the title unimolecular reactions are computed with the MP2/6-311++G(3df, 3pd) method. RRKM theory is used to calculate the rate constants of canonical case at temperature range of 500-5000 K and microcanonical system at total energy of 19.05-71.68 kcal/mol. The results indicate that the anharmonic effect and isotope effect are very small for the three channels, and the anharmonic rate constants, around 10(9)-10(11) s(-1), are close to the experimental prediction reasonably.

引用

页码：3559 / 3566

页数：8

共 50 条

[21] APPLICATION OF UNIMOLECULAR REACTION-RATE THEORY FOR HIGHLY FLEXIBLE TRANSITION-STATES TO THE DISSOCIATION OF CH2CO INTO CH2 AND CO
KLIPPENSTEIN, SJ
MARCUS, RA
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (04): : 2280 - 2292
[22] ACTION OF ORGANOMETALLIC COMPOUNDS, CH2 = CH - CH = CH - CH2 - M AND C6H5CH = CH - CH2 - M (M = LI, ZNBR, AL2-3CL) ON KETONES - STUDY OF REVERSIBILITY OF REACTION
GERARD, F
MIGINIAC, P
BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE PARTIE II-CHIMIE MOLECULAIRE ORGANIQUE ET BIOLOGIQUE, 1974, (11): : 2527 - 2533
[23] Mechanistic and Kinetic Study of CF3CH=CH2 + OH Reaction
Zhang, Yunju
Sun, Jingyu
Chao, Kai
Sun, Hao
Wang, Fang
Tang, ShuWei
Pan, Xiumei
Zhang, Jingping
Wang, Rongshun
JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (12): : 3172 - 3181
[24] SOME REMARKS ON THE CH2=CH2 MOLECULE
SZWARC, M
DISCUSSIONS OF THE FARADAY SOCIETY, 1947, 2 : 46 - 49
[25] MO STUDY OF METHYLENIMINE IN THE LOWEST EXCITED-STATE - COMPARISON WITH CH2=CH2, NH=NH AND CH2=O
OSAMURA, Y
KITAURA, K
NISHIMOTO, K
YAMABE, S
CHEMICAL PHYSICS LETTERS, 1979, 63 (02) : 406 - 410
[26] Study of the midinfrared and CH-stretching regions of CH2=C-13=CH2
Hegelund, F
Burger, H
Polanz, O
JOURNAL OF MOLECULAR SPECTROSCOPY, 1996, 175 (01) : 142 - 157
[27] QUASI-CLASSICAL TRAJECTORY STUDY OF THE CH2 + O-2 REACTION
URBAN, J
KLIMO, V
TINO, J
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1987, 52 (03) : 535 - 540
[28] Anharmonic effect of the dissociation rate constant of the unimolecular reactions of CH2XCHFO (X = H, F)
Gu, Lingzheng
Yao, L.
Shao, Ying
Liu, Wei
Gao, Hong
MOLECULAR PHYSICS, 2011, 109 (16) : 1983 - 1994
[29] Is the CH2OH+O2 → CH2=O+HO2 reaction barrierless?: an ab initio study on the reaction mechanism
Ramirez-Ramirez, Victor M.
Serrano-Andres, Luis
Nebot-Gil, Ignacio
THEORETICAL CHEMISTRY ACCOUNTS, 2006, 116 (4-5) : 637 - 640
[30] Theoretical study of the CF2=CH2 → HF+CFCH reaction
da Silva, AM
Arbilla, G
da Silva, EC
JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (42): : 9535 - 9541

← 1 2 3 4 5 →