Conformational dynamics in nitrogen-fused azabicycles

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Using molecular mechanics (MM3 force field)-based methodology, conformational dynamics have been studied for 1-azabicyclo[2.2.0]hexane, 1-azabicylo[3.3.0]octane, and 1-azabicylo[4.4.0]decane. Obtained conformational schemes describe the flexibity of these parent azabicyles as well as permit us to estimate conformational mobility in related N-fused systems. Quantum mechanics ab initio calculations have been used in order to check the reliability of molecular mechanics-provided estimates of relative energy of conformers. The previous dynamic NMR (DNMR) data have been reinterpreted for some polycyclic alkaloids.

Original languageEnglish
Pages (from-to)3055-3063
Number of pages9
JournalJournal of Organic Chemistry
Volume68
Issue number8
DOIs
StatePublished - 18 Apr 2003

Fingerprint

Dive into the research topics of 'Conformational dynamics in nitrogen-fused azabicycles'. Together they form a unique fingerprint.

Cite this