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Title: Conformational analysis of N,N,N{prime},N{prime}-tetramethylsuccinamide: The role of C-H{hor_ellipsis}O hydrogen bonds

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Univ. Autonoma Metropolitana-Iztapalapa (MX)
Sponsoring Org.:
USDOE
OSTI Identifier:
20075893
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
Additional Journal Information:
Journal Volume: 104; Journal Issue: 21; Other Information: PBD: 1 Jun 2000; Journal ID: ISSN 1089-5639
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MOLECULAR STRUCTURE; SUCCINIC ACID; AMIDES; METHYL RADICALS; MOLECULAR MODELS

Citation Formats

Vargas, R., Garza, J., Dixon, D.A., and Hay, B.P. Conformational analysis of N,N,N{prime},N{prime}-tetramethylsuccinamide: The role of C-H{hor_ellipsis}O hydrogen bonds. United States: N. p., 2000. Web. doi:10.1021/jp000030o.
Vargas, R., Garza, J., Dixon, D.A., & Hay, B.P. Conformational analysis of N,N,N{prime},N{prime}-tetramethylsuccinamide: The role of C-H{hor_ellipsis}O hydrogen bonds. United States. doi:10.1021/jp000030o.
Vargas, R., Garza, J., Dixon, D.A., and Hay, B.P. Thu . "Conformational analysis of N,N,N{prime},N{prime}-tetramethylsuccinamide: The role of C-H{hor_ellipsis}O hydrogen bonds". United States. doi:10.1021/jp000030o.
@article{osti_20075893,
title = {Conformational analysis of N,N,N{prime},N{prime}-tetramethylsuccinamide: The role of C-H{hor_ellipsis}O hydrogen bonds},
author = {Vargas, R. and Garza, J. and Dixon, D.A. and Hay, B.P.},
abstractNote = {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.},
doi = {10.1021/jp000030o},
journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},
issn = {1089-5639},
number = 21,
volume = 104,
place = {United States},
year = {2000},
month = {6}
}