Energy barriers to CD3,CT3 rotations
- From: "Hr Dr. S. Shapiro" <toukie - at -
zui.unizh.ch>
- Subject: Energy barriers to CD3,CT3 rotations
- Date: Fri, 24 Jun 1994 07:34:41 +0100 (MET)
Dear CCLers,
Does anyone know of literature references or unpublished information re
calculated or experimental values for energy rotation barriers for isotopi-
cally-substituted methyl groups in molecules such as ethane (H3C-CH3 vs.
H3C-CD3 vs. H3C-CT3), 1,2-dimethylbenzene, or perhaps other chemical
species? MOPAC is insensitive to such isotopic substitutions vis-a'-vis
heats of formation.
Thanks to all responders in advance.
Sincerely,
S. Shapiro
Abt. orale Mikrobiol. allg. Immunol.
Zahnaerztl. Inst. der Univ. ZH
Plattenstr. 11
Postfach
CH-8028 Zuerich, Switzerland
Internet: toukie - at - zui.unizh.ch
FAX-nr: ( ... +1) 261'56'83