Conformational analysis of N,N,N{prime},N{prime}-tetramethylsuccinamide: The role of C-H{hor_ellipsis}O hydrogen bonds
The authors report a conformational analysis of N,N,N{prime},N{prime}-tetramethylsuccinamide. An initial set of geometries was obtained through an exhaustive conformer search with molecular mechanics. The structures were further optimized using density functional theory (DFT) with the generalized-gradient approximation. Single-point energies on the DFT geometries are reported at the second-order Moeller-Plesset (MP2) levels. The lowest energy conformations were further optimized at the MP2 level. Geometries and relative energies for 22 conformations are reported. The geometries are rationalized in terms of rotational potential energy surfaces in simple compounds, intramolecular C-H{hor_ellipsis}O hydrogen bonding, and dipole-dipole repulsion.
- Research Organization:
- Univ. Autonoma Metropolitana-Iztapalapa (MX)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 20075893
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 104, Issue 21; Other Information: PBD: 1 Jun 2000; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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