Tetrahedral angles of six membered ring calculated from NMR data with 3-sphere approach

In: Revue roumaine de chimie: Romanian journal of chemistry, Band 68, Heft 5-6, S. 269-276

Abstract

Hypersphere equations enable calculation tetrahedral angles φCn[deg] of six membered ring from carbon chemical shift δCn[deg]. The tetrahedral angles calculated directly from eq. 2a,b are confirmed by the dihedral angles found in close relationship on the five sets unit (Ci and Ti, i = 1-5, C, T = U or S) having ϕ2X, ϕ2Y equal with θZ1, θZ2 were Z is A or B and X, Y are D, E or F,G, angle of seven sets unit, or on two units with six sets. A method which is expected in case of six membered ring to ensure calculation of the tetrahedral angles for all conformations, chair – boat – skew.