From ppaneth1@itr1.p.lodz.pl  Mon Aug  8 10:31:07 1994
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From: Piotr Paneth <ppaneth1@itr1.p.lodz.pl>
To: FR042008@ysub.bitnet, chemistry@ccl.net
Subject: CCL:Re:CH3CN and CH3NC
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Date: Mon, 8 Aug 1994 15:41:26 +0200 (MESZ)
Message-ID:  <9408081541.aa01302@itr1.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@plearn.bitnet or
					       ppaneth1@itr1.p.lodz.pl 
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