T. Sakurai, M. Ishiyama, H. Takeuchi
Oct 1, 1989
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Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure and conformation of 3-methyl-2-butanone (isopropyl methyl ketone) have been investigated by gas electron diffraction. Ab initio SCF calculations at the 4–21G level have been carried out and infrared and Raman spectra have been measured in order to obtain supplementary information for the structural determination. The skew conformer is the most stable with a relative abundance of 90(7)% and the eclipsed conformer is the next most stable. The important structural-parameter values of the skew conformer with the limits of error in parentheses are as follows: rg(CO) = 1.217(2) A, rg((O)CC)av = 1.525(1) A, rg((C)CC)av = 1.534(1) A, rg(CH)av=1.113(2) A, ∠αC3C2C4=118.0(8)°, ∠αO1C2C3=120.8(14)°, ∠αC2C3C5=108.0(10)°, ∠αC2C3C6=113.4(12)°, ∠αC5C3C6=111.7(21)°, ∠αHCHav=108.7(8)° and o1(O1C2C3H7)=140(4)°. The dihedral angel, o1, is defined as zero when the O1C2C3H7 fragment is eclipsed.