Isomerism of C94 and Electronic Structure of Some Derivaties of C60:A Computational Study

• Main Authors: Chao, Min-Chu, 趙敏助
• Other Authors: Bor-Cherng Hong
• Format: Others
• Language: zh-TW
• Online Access: http://ndltd.ncl.edu.tw/handle/8s3k83

碩士 === 國立中正大學 === 化學研究所 === 85 === Abstract In this thesis, two sets of calculated results for fullerenes are presented. First part is the relative stabilities of the isolated-pentagon-rule (IPR) isomers of C94. The complete set of 134 IPR isomers of C94 is computed and evaluated at the semiempirical level, and the system energetics was checked by ab initio SCF single point calculations in the standard basis set, HF/4-31G. The vibrational structures were also analyzed with the AM1 semiempirical method. The second part of this work is the study of electronic structures of some derivatives of C60 with semiempirical methods. Several electron donating and withdrawing groups were added to C60 and their electronic structures were computed to explore the regularity between the reactivities of fullerenes and their frontier orbitals.