Theoretical Study of the Structure and Vibrational Spectrum of N,N-Dimethylformamide
Document Type
Article
Publication Date
1-1-1996
Description
The molecular structure and vibrational spectrum of N,N-dimethylformamide have been investigated by ab initio Hartree-Fock, MP2, and density functional theory BLYP and B3LYP methods in conjunction with basis sets ranging from 6-31G* to 6-311+G(2d,p). At all levels of theory, the heavy atom skeleton is found to be planar. The calculated CH3-N-CH3 and N-CO-H bond angles significantly differ from the results of a recent electron diffraction study, but are in reasonable agreement with early lower level theoretical results. Comparison between the calculated and electron diffraction structural parameters of many simple amides indicates that the theoretical methods employed in the present study are reliable for describing the structural features of amides. Thus, the significant difference between the recent electron diffraction structural parameters and the early theoretical results is not due to basis set incompleteness as suggested by the electron diffraction study. The calculated vibrational spectral features are in good agreement with available experimental results. On the basis of agreement between the calculated and experimental results, assignments of fundamental vibrational modes were discussed and some reassignments were proposed.
Citation Information
Zhou, Xuefeng; Krauser, Joel A.; Tate, Dennis R.; VanBuren, Alex S.; Clark, Jeffrey A.; Moody, Paula R.; and Liu, Ruifeng. 1996. Theoretical Study of the Structure and Vibrational Spectrum of N,N-Dimethylformamide. Journal of Physical Chemistry. Vol.100(42). 16822-16827. https://doi.org/10.1021/jp960170r ISSN: 0022-3654