ENERGETICS OF THE STONE-WALES PYRACYLENE TRANSFORMATION

被引：18

作者：

FOWLER, PW ^{[1
]}

BAKER, J ^{[1
]}

机构：

[1] UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1992年 / 10期

关键词：

D O I：

10.1039/p29920001665

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Semiempirical and ab initio calculations show that the Stone-Wales (pyracylene) rearrangement of the chiral form of the C28 fullerene cage has a large activation energy [525 (PM3) or 664 (STO-3G) kJ mol-1] and proceeds via a totally asymmetric transition state.

引用

收藏

页码：1665 / 1666

页数：2

相关论文

共 11 条

[1] AN ALGORITHM FOR THE LOCATION OF TRANSITION-STATES [J].

BAKER, J .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (04) :385-395

[2] GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES - THE END OF THE Z-MATRIX [J].

BAKER, J ;

HEHRE, WJ .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (05) :606-610

[3] FULLERENE ISOMERISM - ISOLATION OF C2-NU-C78 AND D3-C78 [J].

DIEDERICH, F ;

WHETTEN, RL ;

THILGEN, C ;

ETTL, R ;

CHAO, I ;

ALVAREZ, MM .

SCIENCE, 1991, 254 (5039) :1768-1770

[4] STONE-WALES PYRACYLENE TRANSFORMATIONS OF THE ISOMERS OF C84 [J].

FOWLER, PW ;

MANOLOPOULOS, DE ;

RYAN, RP .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1992, (05) :408-410

[5]

FOWLER PW, 1992, IN PRESS ISOMERISATI

[6]

GUO T, 1992, IN PRESS URANIUM STA

[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[8]

MANOLOPOULOS DE, 1992, J CHEM SOC FARADAY T, V88, P408

[9] SELF-ASSEMBLY OF THE FULLERENES [J].

SMALLEY, RE .

ACCOUNTS OF CHEMICAL RESEARCH, 1992, 25 (03) :98-105

[10] OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD [J].

STEWART, JJP .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (02) :209-220