Theoretical study on the structure and strain of C-36

Authors
Yang, ZY Shang, ZF Wang, GC Yang, X Pan, YM Zhao, XZ
Citation
Zy. Yang et al., Theoretical study on the structure and strain of C-36, ACT CHIM S, 59(3), 2001, pp. 326-331
Citations number
18
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
05677351 → ACNP
Volume
59
Issue
3
Year of publication
2001
Pages
326 - 331
Database
ISI
SICI code
0567-7351(2001)59:3<326:TSOTSA>2.0.ZU;2-O
Abstract
With relaxation symmetry, the geometry of C-36 is optimized at the HF/6 - 3 1G level. Three types of C-13 NMR of C-36 are calculated with B3LYP/6 - 31G * on the basis of optimized structures. On the other hand, using POAV analy sis, various carbon atoms and bonds were analyzed and their strains, rehybr idization and angles between pi - pi orbitals were obtained.