Empirical force field calculations (MM2-V4) on biphenyl and 2,2′-bipyridine

Carlos Jaime, José Font

Research output: Contribution to journalArticleResearchpeer-review

22 Citations (Scopus)

Abstract

The experimental rotational barriers of biphenyl, 1, (6.0 and 6.5 kJ mol-1) and the ab initio calculated conformational behaviour of 2,2′-bipyridine, 2, (29.3, 21.7, 27.6 and 0.0 kJ mol-1), as well as their geometry, have been correctly reproduced by Empirical Force Field calculations using a modified MM2 program (MM2-V4) containing the fourth term in the torsional potential function (1: 5.52 and 6.60 kJ mol-1; 2: 29.7, 25.0, 26.9 and 0.0 kJ mol-1). © 1989.
Original languageEnglish
Pages (from-to)103-110
JournalJournal of Molecular Structure
Volume195
Issue numberC
DOIs
Publication statusPublished - 1 Jan 1989

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