A Theoretical Study Of C60 C76, and C84 Fullerenes and their Isomeric Rearrangement Mechanisms by Semiempirical Methods
作者： Bo-Cheng Wang , Likey Chen , Ying-Nan Chiu
DOI: 10.1080/153638X9508543811
关键词: Transition state 、 Standard enthalpy of formation 、 Enthalpy 、 Isomerization 、 MNDO 、 Computational chemistry 、 Electronic structure 、 Chemistry 、 Intramolecular force 、 Fullerene
摘要: Abstract We present the results of a semiempirical study C60 (Ih, D6h, C3v, C3, D5), C76 (Td, D2, C3) and C84, C3v) fullerenes their isomer skeletal rearrangements. have proposed four different intramolecular rearrangements in fullerenes. The interconversion between two isomeric fullerene are carried out by these 2-D Schlegel diagrams with symmetry analysis for used to find possible reaction mechanism geometry interconversion. use methods MNDO MM2 (which implemented Spartan 3.1 program) compute heats formation, steric strain energy, electronic structure Δɛ (HOMO-LUMO) carbon cages. Estimates presented activation energy enthalpy change isomerization. transition states also generated. suggest that C60Ih), C76(D2) C84 (D6h) global minimum (7 isomers), C76, (3 isomers) respect...
sci-hub.se 参考文章(14)
H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, R. E. Smalley, C 60 : Buckminsterfullerene Nature. ,vol. 318, pp. 162- 163 ,(1985) , 10.1038/318162A0
Bo-Cheng Wang, Ying-Nan Chiu, The Exact Icosahedral Symmetry Relations for Atomic Overlaps, Molecular Orbitals and Vibrational Species of C60 Buckyballs Journal of The Chinese Chemical Society. ,vol. 39, pp. 111- 115 ,(1992) , 10.1002/JCCS.199200018
Michael J. S. Dewar, Walter Thiel, Ground states of molecules. 38. The MNDO method. Approximations and parameters Journal of the American Chemical Society. ,vol. 99, pp. 4899- 4907 ,(1977) , 10.1021/JA00457A004
ZdenĚK Slanina, Jean-Pierre FranÇlois, Matthias Kolb, Dirk Bakowies, Walter Thiel, Calculated Relative Stabilities of C84 Fullerene Science and Technology. ,vol. 1, pp. 221- 230 ,(1993) , 10.1080/10641229308018364
Richard E. Stanton, Fullerene structures and reactions: MNDO calculations The Journal of Physical Chemistry. ,vol. 96, pp. 111- 118 ,(1992) , 10.1021/J100180A025
F. DIEDERICH, R. ETTL, Y. RUBIN, R. L. WHETTEN, R. BECK, M. ALVAREZ, S. ANZ, D. SENSHARMA, F. WUDL, K. C. KHEMANI, A. KOCH, The Higher Fullerenes: Isolation and Characterization of C76, C84, C90, C94, and C70O, an Oxide of D5h-C70. Science. ,vol. 252, pp. 548- 551 ,(1991) , 10.1126/SCIENCE.252.5005.548
Giorgio Orlandi, Francesco Zerbetto, Patrick W. Fowler, David E. Manolopoulos, The electronic structure and vibrational frequencies of the stable C76 isomer of D2 symmetry Chemical Physics Letters. ,vol. 208, pp. 441- 445 ,(1993) , 10.1016/0009-2614(93)87170-8
A.J. Stone, D.J. Wales, Theoretical studies of icosahedral C60 and some related species Chemical Physics Letters. ,vol. 128, pp. 501- 503 ,(1986) , 10.1016/0009-2614(86)80661-3
Wade C. Eckhoff, Gustavo E. Scuseria, A theoretical study of the C2 fragmentation energy of C60 and C70 Chemical Physics Letters. ,vol. 216, pp. 399- 404 ,(1993) , 10.1016/0009-2614(93)90116-I
Norman L. Allinger, Ahammadunny Pathiaseril, A force field for allenes and for nonlinear acetylenes within the MM2 approximation Journal of Computational Chemistry. ,vol. 8, pp. 1225- 1231 ,(1987) , 10.1002/JCC.540080818