Subject: G92 and hydrogen bonds

From: <[email-masked]>
Date: Tue, 4 Jan 94 11:05:56 GMT

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I have done some calculations with Gaussian92 with a good basis set on an isolated molecule and optimised the geometry which looks reasonable. However I have obtained 2 distances for C=N and C=O that are about 0.05A shorter than was observed in the crystal structure. However both the =N and =O were involved in intermolecular hydrogen bonds in the crystal. Is anybody aware of any work with Gaussian that shows that these types of bonds would be lengthened in the presence of hydrogen bonds?

 john upham (on behalf of Mike Drew here at Reading)

John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK.
Email: [email-masked] (BITnet), [email-masked] (Janet)
Voice:   +44 734 875123 x7441 (day), Fax: +44 734 311610
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John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK.
Email: [email-masked] (BITnet), [email-masked] (Janet)
Voice:   +44 734 875123 x7441 (day), Fax: +44 734 311610