CCL:Re:CH3CN and CH3NC

[Piotr Paneth <ppaneth1 \\at// itr1.p.lodz.pl>]

 	We're doing calculations on isotope effects on this stuff (part of it
 being published). Previously published semi-empirical calculations (J.Phys.Org.
 Chem. 4,635,1991) yielded N-C-C around 65-67 deg (PM3,MNDO,AM1). References to
 even earlier calculations are given there.  At the moment we have only the
 following for the transition state:
 		MP2 6-31G  N-C-C:  72.3    imaginary freqency:   -458.2 cm-1
 		BLYP 6-31G         69.9				 -483.0
 		BLYP STO-3G        69.9				 -496.8
 (We're looking for cheep methods of calculating isotope effects and it seems
 that DFT with even very small basis set works fine).
 Hope this helps.
 Piotr
 *************************************************************************
 Piotr Paneth Ph.D., D.Sc.
 Professor and Vice-chairman
 Department of Chemistry
 Technical University of Lodz
 Zwirki 36, 90-924 Lodz, Poland
 					phone: (+48 42) 31-31-95
 					  fax: (+48 42) 55-29-02
 				       e-mail: ppaneth1 \\at// plearn.bitnet or
 					       ppaneth1 \\at// itr1.p.lodz.pl
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