Quantum-chemical study of cumene transformations under cracking conditions

被引：0

作者：

Gabdrakipov, VZ ^{[1
]}

Volkova, LD ^{[1
]}

Zakarina, NA ^{[1
]}

Shchukina, OV ^{[1
]}

Gabdrakipov, AV ^{[1
]}

机构：

[1] DV Sokolskii Organ Catalysis & Electrochem Inst, Minist Educ & Sci, Almaty, Kazakhstan

来源：

PETROLEUM CHEMISTRY | 2005年 / 45卷 / 01期

关键词：

D O I：

暂无

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Possible ways of protonation and deprotonation of cumene and subsequent decompositions were considered using the ab initio Hartree-Fock method with the 6-311G basis set and the semiempirical PM3 method. The schemes of the decompositions were determined by the reaction coordinate method. The simulations show that methane, hydrogen, styrene, and cc-methylstyrene can be produced along with the main cracking products benzene and propylene.

引用

页码：11 / 16

页数：6

共 13 条

[1] IDENTIFYING PRIMARY AND SECONDARY PRODUCTS OF CATALYTIC CRACKING OF CUMENE [J].

BEST, D ;

WOJCIECHOWSKI, BW .

JOURNAL OF CATALYSIS, 1977, 47 (01) :11-27

[2]

Clark T., 1990, HDB COMPUTATIONAL CH

[3] LOCATION OF TRANSITION-STATES IN REACTION-MECHANISMS [J].

DEWAR, MJS ;

HEALY, EF ;

STEWART, JJP .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1984, 80 :227-233

[4]

FUJINAGA S, 1983, METHOD MOL ORBITALS

[5]

Gabdrakipov VZ, 2004, PETROL CHEM+, V44, P193

[6]

GABDRAKIPOV VZ, 2004, NEFTEKHIMIYA, V44, P219

[7]

Jacobs P. A., 1977, CARBONIOGENIC ACTIVI

[8]

Minkin V.I., 1986, Quantum Chemistry of Organic Compounds. Reaction Mechanisms

[9] STUDY ON PULSE REACTION TECHNIQUE .2. DEALKYLATION AND DISPROPORTIONATION OF CUMENE [J].

MURAKAMI, Y ;

HATTORI, T .

JOURNAL OF CATALYSIS, 1968, 10 (02) :123-&

[10] EFFECT OF FAUJASITE CATIONS ON ACID SITES [J].

RICHARDSON, JT .

JOURNAL OF CATALYSIS, 1967, 9 (02) :182-+

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