Comparative X-ray diffraction studies and molecular orbital calculations on diazinium dicyanomethylides

Authors
Matsumoto, K Uchida, T Toda, M Hayashi, N Ikemi, Y Aoyama, K Kakehi, A
Citation
K. Matsumoto et al., Comparative X-ray diffraction studies and molecular orbital calculations on diazinium dicyanomethylides, SUPRAMOL CH, 13(1), 2001, pp. 93-102
Citations number
46
Categorie Soggetti
Chemistry
Journal title
SUPRAMOLECULAR CHEMISTRY
ISSN journal
10610278 → ACNP
Volume
13
Issue
1
Year of publication
2001
Pages
93 - 102
Database
ISI
SICI code
1061-0278(2001)13:1<93:CXDSAM>2.0.ZU;2-3
Abstract
Comparative studies have beer, described between X-ray analyses (1a: Pnma ( No. 62), a = 9.069(4) Angstrom, b = 6.411(4) Angstrom, c = 12.299(3) Angstr om, U = 715.1(5) Angstrom (3), Z=4, Dc = 1.3339 gcm(-3), R = 0.052, and R-w = 0.066 for 599 independent observed reflections, Ib: P2(1)/m (No. = 91.80 (6)degrees, U = 321.8(4) Angstrom (3), Z=2, Dc=1.487 gcm(-3); R=0.052, and R-w=0.063 for 599 independent observed reflections) and molecular orbital c alculations of pyridazinium (1a) and pyrazinium (1b) dicyanomethylides. Gen erally, ab initio calculations reproduce the geometry better than semi-empi rical methods.