Quantum-chemical estimation of the proton "capacity" of the zeolitic single six-membered ring

被引：0

作者：

Gabdrakipov, VZ ^{[1
]}

Gabdrakipov, AV ^{[1
]}

Volkova, LD ^{[1
]}

Zakarina, NA ^{[1
]}

机构：

[1] Kazakh Acad Sci, DV Sokolskii Organ Catalysis & Electrochem Inst, Alma Ata, Kazakhstan

来源：

PETROLEUM CHEMISTRY | 2005年 / 45卷 / 05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：

The dependence of the proton affinity of the single six-membered ring (S6R) as a zeolite unit on the number of added protons was revealed by means of the semiempirical PM3 method. The proton affinity values were found to obey the linear regression A(H) = 253.4-37.69N(H) kcal/mol (in Si6O6(OH)(12)) with a high correlation coefficient (r = 0.9991). It was shown that the calculated activation barrier for proton "hopping" from one oxygen atom to another in the pure silica cycle is low (similar to 25 kcal/mol).

引用

页码：316 / 318

页数：3

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