ABINITIO MO STUDY OF THE C-60 ANION RADICAL - THE JAHN-TELLER DISTORTION AND ELECTRONIC-STRUCTURE

被引：155

作者：

KOGA, N ^{[1
]}

MOROKUMA, K ^{[1
]}

机构：

[1] INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 196卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)85952-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ab initio UHF structure determination for the C60 anion radical shows that small Jahn-Teller distortions take place to give the D5d, D3d, and D2h symmetric structures. They are almost degenerate and 2 kcal/mol more stable than the I(h) symmetric structure. Therefore, rearrangement among them could take place easily. The nodal properties of the singly occupied molecular orbital, localized mainly in the vicinity of the equator, make C60- ellipsoidally stretched along the principal axis.

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页码：191 / 196

页数：6

相关论文

共 26 条

[1] THE UNUSUAL ELECTRON-SPIN-RESONANCE OF FULLERENE C60.- [J].

ALLEMAND, PM ;

SRDANOV, G ;

KOCH, A ;

KHEMANI, K ;

WUDL, F ;

RUBIN, Y ;

DIEDERICH, F ;

ALVAREZ, MM ;

ANZ, SJ ;

WHETTEN, RL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (07) :2780-2781

[2] 2 DIFFERENT FULLERENES HAVE THE SAME CYCLIC VOLTAMMETRY [J].

ALLEMAND, PM ;

KOCH, A ;

WUDL, F ;

RUBIN, Y ;

DIEDERICH, F ;

ALVAREZ, MM ;

ANZ, SJ ;

WHETTEN, RL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (03) :1050-1051

[3] THE STRUCTURE OF JAHN-TELLER SURFACES [J].

CEULEMANS, A .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (09) :5374-5385

[4] C60 AND ITS IONS - ELECTRONIC-STRUCTURE, IONIZATION-POTENTIALS, AND EXCITATION-ENERGIES [J].

CHANG, AHH ;

ERMLER, WC ;

PITZER, RM .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (23) :9288-9291

[5]

CHLOPIN VP, 1978, THEOR CHIM ACTA, V48, P87

[6] SPECTROELECTROCHEMICAL STUDY OF THE C60 AND C70 FULLERENES AND THEIR MONOANIONS, DIANIONS, TRIANIONS, AND TETRAANIONS [J].

DUBOIS, D ;

KADISH, KM ;

FLANAGAN, S ;

HAUFLER, RE ;

CHIBANTE, LPF ;

WILSON, LJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (11) :4364-4366

[7]

FRISCH MJ, 1990, GAUSSIAN 90

[8]

FRYE D, 1991, CHEM REV, V91, P679

[9] NEAR-INFRARED ABSORPTION-SPECTRA OF C-60 RADICAL CATIONS AND ANIONS PREPARED SIMULTANEOUSLY IN SOLID ARGON [J].

GASYNA, Z ;

ANDREWS, L ;

SCHATZ, PN .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (04) :1525-1527

[10] ELECTRONIC-STRUCTURE AND BONDING IN ICOSAHEDRAL C-60 [J].

HADDON, RC ;

BRUS, LE ;

RAGHAVACHARI, K .

CHEMICAL PHYSICS LETTERS, 1986, 125 (5-6) :459-464