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. Author manuscript; available in PMC: 2010 Mar 4.
Published in final edited form as: Tetrahedron Lett. 2009 Mar 4;50(9):995–998. doi: 10.1016/j.tetlet.2008.12.061

Table 1.

Theoretical parameters of 1 and 5 and their corresponding dimers.

Atomic Charge
Structures ΔGf(kcal/mol) Torsion angle HNBO (degrees) O N-H
1 −86,150.3 46.1 −0.331 0.051
5 −62,189.5 0.53; 7.32a −0.383 0.036
dimer-1 −172,337.0 −8.8 −0.363 0.122
dimer-5 −124,389.7 6.30; 6.96a −0.374 0.096
a

The different angles are due to the unsymmetrical dimer.