Abstract
A comparative study of about 20 simplest primary, secondary, and tertiary amines containing acyl-, nitroso-, cyano-, nitro- and chloro- substituents was performed by Hartree-Fock and MP2 ab initio methods using various basis sets from the 6-31G* to 6-311G** one. The effect of electron correlation on the vibrational spectra was discussed.
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© 1997 Springer Science+Business Media Dordrecht
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Khaikin, L.S., Palafox, M.A., Grikina, O.E. (1997). Effect of Electron Correlation on Interpretation of Vibrational Spectra and on Energy Barrier and Structural Parameter Estimates for Simplest Amines. In: Carmona, P., Navarro, R., Hernanz, A. (eds) Spectroscopy of Biological Molecules: Modern Trends. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5622-6_246
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DOI: https://doi.org/10.1007/978-94-011-5622-6_246
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-6369-2
Online ISBN: 978-94-011-5622-6
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