Unusual pentagon and hexagon geometry of three isomers (No 1, 20, and 23) of fullerene C84

被引：23

作者：

Khamatgalimov, Ayrat R. ^{[1
]}

Luzhetskii, Andrey V. ^{[2
]}

Kovalenko, Valeri I. ^{[1
,2
]}

机构：

[1] RAS, AE Arbuzov Organ & Phys Chem Inst, Kazan, Russia

[2] Kazan State Technol Univ, Kazan, Russia

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2008年 / 108卷 / 08期

关键词：

stability; structure; strain; hexagon (pentagon) distortion;

D O I：

10.1002/qua.21638

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：

Three isomers 23 (D-2d), 1 (D-2), and 20 (T-d) of fullerene C-84 have been investigated by PM3, HF/6-31G*, and DFT methods with B3LYP functional at the 6-31G and 6-31G* levels. In this article we reveal for the first time that some distortion of hexagon (pentagon), measured as its maximal dihedral angles, caused by local molecular strains may serve as a new criterion of stability of fullerenes with closed shell. (C) 2008 Wiley Periodicals, Inc.

引用

页码：1334 / 1339

页数：6

共 20 条

[1] Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes [J].

Aihara, J .

THEORETICAL CHEMISTRY ACCOUNTS, 1999, 102 (1-6) :134-138

[2] Tb3N@C84:: An improbable, egg-shaped endohedral fullerene that violates the isolated pentagon rule [J].

Beavers, Christine M. ;

Zuo, Tianming ;

Duchamp, James C. ;

Harich, Kim ;

Dorn, Harry C. ;

Olmstead, Marilyn M. ;

Balch, Alan L. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (35) :11352-11353

[3] COMPUTATIONAL EVIDENCE FOR A NEW C-84 ISOMER [J].

BUHL, M ;

VANWULLEN, C .

CHEMICAL PHYSICS LETTERS, 1995, 247 (1-2) :63-68

[4] THE CRYSTAL-STRUCTURE OF C706(S8) AT 100-K [J].

BURGI, HB ;

VENUGOPALAN, P ;

SCHWARZENBACH, D ;

DIEDERICH, F ;

THILGEN, C .

HELVETICA CHIMICA ACTA, 1993, 76 (05) :2155-2159

[5] Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts [J].

Chen, ZF ;

Thiel, W .

CHEMICAL PHYSICS LETTERS, 2003, 367 (1-2) :15-25

[6] Endohedral chemical shifts in higher fullerenes with 72-86 carbon atoms [J].

Chen, ZF ;

Cioslowski, J ;

Rao, N ;

Moncrieff, D ;

Bühl, M ;

Hirsch, A ;

Thiel, W .

THEORETICAL CHEMISTRY ACCOUNTS, 2001, 106 (05) :364-368

[7] Standard enthalpies of formation of fullerenes and their dependence on structural motifs [J].

Cioslowski, J ;

Rao, N ;

Moncrieff, D .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (34) :8265-8270

[8] Isolation and properties of small-bandgap fullerenes [J].

Diener, MD ;

Alford, JM .

NATURE, 1998, 393 (6686) :668-671

[9]

Fowler P.W., 2006, ATLAS FULLERENES

[10]

Frisch, 2016, GAUSSIAN16 REVISIONC

← 1 2 →