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Molecular mechanics (MM3) parameterization of hydroxylamine and methyl derivatives |
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| Authors: | Guyan Liang J Phillip Bowen James A Bentley |
| Abstract: | Based on results of electron diffraction, gas phase infrared spectroscopy (IR), and MP2/6-31 + G* ab initio calculations, a set of molecular mechanics (MM3) parameters was developed for molecules containing the N(sp3)—O(sp3) moiety. Using this set of parameters, MM3 is able to reproduce structures (bond lengths and bond angles) and vibrational spectra satisfactorily. © 1994 by John Wiley & Sons, Inc. |
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