Conformational Analysis of Malonamide, N, N'-Dimethylmalonamide, and N,N, N', N'- Tetramethylmalonamide

Journal Article · Thu May 06 04:00:00 EDT 1999 · Journal of Physical Chemistry A, 103(18):3554-3561

DOI:https://doi.org/10.1021/jp990029t· OSTI ID:15002297

Sandrone, Giovanni; Dixon, David A; Hay, Benjamin P

This paper reports the results of a theoretical study to identify the stable conformers of malonamide, three geometric isomers of N,N'-dimethylmalonamide, and N,N,N'N'-tetramethylmalonamide at different levels of ab initio electronic structure theory. Two stable conformations are identified for each malonamide derivative examined. Only one of these 10 structures has previously been reported. The structural parameters and relative energies of these conformations are compared at the Hartree-Fock, local density functional theory, nonlocal density functional theory, and Moller-Plesset levels of theory. The results show that significant differences in both structure and energy are obtained at the different levels of theory.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15002297
• Report Number(s): PNNL-SA-30687; KP1301020
• Journal Information: Journal of Physical Chemistry A, 103(18):3554-3561, Journal Name: Journal of Physical Chemistry A, 103(18):3554-3561 Journal Issue: 18 Vol. 103
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AMIDES
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
ISOMERS
MATHEMATICAL MODELS