RELATIVE STABILITIES OF C-76 ISOMERS - A NUMERICAL TEST OF THE FULLERENE ISOLATED-PENTAGON RULE

被引：34
|
作者：
AUSTIN, SJ
FOWLER, PW
ORLANDI, G
MANOLOPOULOS, DE
ZERBETTO, F
机构：
[1] UNIV BOLOGNA,DIPARTIMENTO CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
[2] UNIV NOTTINGHAM,DEPT CHEM,NOTTINGHAM NG7 2RD,ENGLAND
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 226卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(94)00702-0
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：
C76 has 19151 possible fullerene structural isomers of which up to 5 5 are compatible with the experimental 19-line C-13 NMR spectrum, but only two have isolated pentagons. Calculations of the relative energies of all 55 candidates within the semi-empirical QCFF/PI model pick out the isolated-pentagon D2 isomer as the structure of lowest energy for C76, confirming previous calculations and providing support for the isolated-pentagon rule. Energy differences between isomers of C76 are interpreted in the model as torsional strains induced by pentagon adjacencies.
引用
收藏
页码：219 / 225
页数：7
相关论文
共 41 条
  • [21] Diels-Alder Reaction on Free C68 Fullerene and Endohedral Sc3N@C68 Fullerene Violating the Isolated Pentagon Rule: Importance of Pentagon Adjacency
    Yang, Tao
    Zhao, Xiang
    Nagase, Shigeru
    Akasaka, Takeshi
    CHEMISTRY-AN ASIAN JOURNAL, 2014, 9 (09) : 2604 - 2611
  • [22] Synthesis and Characterization of a Novel Non-Isolated-Pentagon-Rule Isomer of Th@C76:Th@C1(17418)-C76
    Xia, Yunpeng
    Shen, Yi
    Yao, Yang-Rong
    Meng, Qingyu
    Chen, Ning
    Niewa, Rainer
    INORGANICS, 2023, 11 (11)
  • [23] Tb3N@C84:: An improbable, egg-shaped endohedral fullerene that violates the isolated pentagon rule
    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
  • [24] Tb3N@C84: An improbable, egg-shaped endohedral fullerene that violates the isolated pentagon rule
    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
  • [25] Sc3N@C68:: Folded pentalene coordination in an endohedral fullerene that does not obey the isolated pentagon rule
    Olmstead, MM
    Lee, HM
    Duchamp, JC
    Stevenson, S
    Marciu, D
    Dorn, HC
    Balch, AL
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2003, 42 (08) : 900 - +
  • [26] AM1 COMPUTED THERMAL EFFECTS WITHIN THE 9 ISOLATED-PENTAGON-RULE ISOMERS OF C-82
    SLANINA, Z
    LEE, SL
    KOBAYASHI, K
    NAGASE, S
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 339 : 89 - 93
  • [27] Two Isolated-Pentagon-Rule Isomers C98(110) and C98(111) Isolated as Trifluoromethylfullerenes C98(CF3)22
    Tamm, Nadezhda B.
    Troyanov, Sergey, I
    INORGANIC CHEMISTRY, 2021, 60 (24) : 18625 - 18628
  • [28] Stable C92(26) and C92(38) as Well as Unstable C92(50) and C92(23) Isolated-Pentagon-Rule Isomers As Revealed by Chlorination of C92 Fullerene
    Guan, Runnan
    Jin, Fei
    Yang, Shangfeng
    Tamm, Nadezhda B.
    Troyanov, Sergey I.
    INORGANIC CHEMISTRY, 2019, 58 (09) : 5393 - 5396
  • [29] The First Experimentally Confirmed Isolated Pentagon Rule (IPR) Isomers of Higher Fullerene C98 Captured as Chlorides, C98(248)Cl22 and C98(116)Cl20
    Wang, Song
    Yang, Shangfeng
    Kemnitz, Erhard
    Troyanov, Sergey I.
    CHEMISTRY-A EUROPEAN JOURNAL, 2016, 22 (15) : 5138 - 5141
  • [30] Sc2S@Cs (10528)-C72: A dimetallic sulfide endohedral fullerene with a non isolated pentagon rule cage
    Olmstead, M.M. (mmolmstead@ucdavis.edu), 1600, American Chemical Society (134):
12345