✦ LIBER ✦

Geometry, basis set, and correlation energy dependence of computed protonation energies of imino bases

✍ Scribed by Janet E. Del Bene

Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 479 KB
Volume: 5
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540050416

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✦ Synopsis

Abstract

The nitrogen protonation energies of the imino bases HNCH__R__, where R is H, CH~3~, NH~2~, OH, and F, have been evaluated to determine the dependence of absolute and relative protonation energies on geometry, basis set, and correlation effects. Reliable absolute protonation energies require a basis set larger than a split‐valence plus polarization basis, the inclusion of correlation, and optimized geometries of at least Hartree–Fock 4‐31G quality. Consistent relative protonation energies can be obtained at the Hartree–Fock level with smaller basis sets. Extending the split‐valence basis set by the addition of polarization functions on all atoms decreases the computed absolute Hartree–Fock nitrogen protonation energies of the imino bases HNCH__R__ except when R is F, but increases the oxygen protonation energies of the carbonyl bases OCH__R__.

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