CONVEX VS CONCAVE PI-FACIAL BINDING OF METAL-CATIONS TO A SEMIBUCKMINSTERFULLERENE - AN AB-INITIO STUDY

被引：23

作者：

SYGULA, A

RABIDEAU, PW

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1994年 / 19期

关键词：

D O I：

10.1039/c39940002271

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In contrast with both MNDO and PM3 semiempirical calculations that predict preferential binding of a number of metal cations to the convex face of triindenotriphenylene, ab initio calculations suggest modest to strong preference for the concave side in six of seven cases studied.

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页码：2271 / 2272

页数：2

相关论文

共 14 条

[1] SYNTHETIC APPROACHES TOWARD MOLECULAR AND POLYMERIC CARBON ALLOTROPES [J].

DIEDERICH, F ;

RUBIN, Y .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1992, 31 (09) :1101-1123

[2] MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS 4 - EXTENDED BASIS-SETS FOR 3RD-ROW AND 4TH-ROW, MAIN-GROUP ELEMENTS [J].

DOBBS, KD ;

HEHRE, WJ .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (03) :359-378

[3] SEMIBUCKMINSTERFULLERENE - MNDO STUDY OF A HEMISPHERICAL TRIINDENOTRIPHENYLENE [J].

FAUST, R ;

VOLLHARDT, KPC .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1993, (19) :1471-1473

[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].

FRANCL, MM ;

PIETRO, WJ ;

HEHRE, WJ ;

BINKLEY, JS ;

GORDON, MS ;

DEFREES, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665

[5]

FRISCH MJ, 1993, GAUSSIAN92 DFT REVIS

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .22. SMALL SPLIT-VALENCE BASIS-SETS FOR 2ND-ROW ELEMENTS [J].

GORDON, MS ;

BINKLEY, JS ;

POPLE, JA ;

PIETRO, WJ ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (10) :2797-2803

[7] THE CLUSTERING REACTIONS OF BENZENE WITH SODIUM AND LEAD IONS [J].

GUO, BC ;

PURNELL, JW ;

CASTLEMAN, AW .

CHEMICAL PHYSICS LETTERS, 1990, 168 (02) :155-160

[8]

Hariharan P.C., 1972, CHEM PHYS LETT, V66, P217

[9] A MECHANISM FOR ION SELECTIVITY IN POTASSIUM CHANNELS - COMPUTATIONAL STUDIES OF CATION-PI INTERACTIONS [J].

KUMPF, RA ;

DOUGHERTY, DA .

SCIENCE, 1993, 261 (5129) :1708-1710

[10]

PLATER J, 1994, J CHEM SOC P2, P399