X-ray analyses and molecular orbital calculations of pyridinium dicyanomethylides

Citation
K. Matsumoto et al., X-ray analyses and molecular orbital calculations of pyridinium dicyanomethylides, HETEROCYC C, 4(6), 1998, pp. 501-506
Citations number
37
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
HETEROCYCLIC COMMUNICATIONS
ISSN journal
07930283 → ACNP
Volume
4
Issue
6
Year of publication
1998
Pages
501 - 506
Database
ISI
SICI code
0793-0283(1998)4:6<501:XAAMOC>2.0.ZU;2-4
Abstract
Comparative studies have been described between X-ray analyses and molecula r orbital calculations of p-substituted (H, Me, and Ac) pyridinium dicyanom ethylides. Generally, ab initio calculations represent the geometry more we ll than semi-empirical methods.