Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/76911
Title: Rotational isomerism in 2-methyl-1,2-dinitropropane
Authors: Lam, Y.L. 
Tan, B.G.
Huang, H.H. 
Issue Date: 30-Apr-1990
Source: Lam, Y.L.,Tan, B.G.,Huang, H.H. (1990-04-30). Rotational isomerism in 2-methyl-1,2-dinitropropane. Journal of Molecular Structure 221 (C) : 115-126. ScholarBank@NUS Repository.
Abstract: IR and Raman spectra of 2-methyl-1,2-dinitropropane in the solid and solution states are reported and assignment of frequencies is made. Comparison of the Raman and IR spectra in both the solid and solution states indicates that the compound exists in the polar gauche conformation in the solid state and as a rotameric mixture of the gauche and non-polar trans conformers in solution. Analysis of dipole moment data shows that in carbon tetrachloride at 25°C, the mixture contains approximately 12% trans and 88% polar gauche rotamers. In benzene solution, the gauche population is further enhanced. These experimental results are compared with those obtained from a semiempirical MO programme AMPCA (AM1) calculation. © 1990.
Source Title: Journal of Molecular Structure
URI: http://scholarbank.nus.edu.sg/handle/10635/76911
ISSN: 00222860
Appears in Collections:Staff Publications

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