Quantum-chemical study of strain in triangulanes using homodesmotic reactions

Authors
Zefirov, AN Kuznetsova, TS Averina, EB Smolenskii, EA Zefirov, NS
Citation
An. Zefirov et al., Quantum-chemical study of strain in triangulanes using homodesmotic reactions, RUSS J ORG, 36(3), 2000, pp. 364-371
Citations number
16
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
ISSN journal
10704280 → ACNP
Volume
36
Issue
3
Year of publication
2000
Pages
364 - 371
Database
ISI
SICI code
1070-4280(200003)36:3<364:QSOSIT>2.0.ZU;2-C
Abstract
The energy parameters of triangulanes were calculated using AM1 and PM3 sem iempirical methods and additivity schemes. Homodesmotic equations were prop osed for estimation of the spiro strain in the series of chain, branched, a nd cyclic triangulanes.