期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 22, 页码 7067-7071出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0608527
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The optical rotation of (S)-(-)-alpha-methylbenzylamine at 589 nm has been measured in 39 different solvents at five different concentrations: 0.25, 0.50, 1.00, 2.00, and 3.00 M. A correlation of the intrinsic rotations (i.e., extrapolation of specific rotations to zero concentration) with Kamlet's and Taft's solvent parameters (alpha, beta, and pi*) is established. The polarity/polarizability, pi*, and solvent acidity, alpha, terms are found to have a greater effect upon the optical rotation than the basicity of the solvent,,. The specific rotation for (S)-(-)-alpha-methylbenzylamine has been calculated with Gaussian03 using a PCM model (B3LYP aug-cc-pVDZ) for all 39 solvated systems. Comparisons between the experimental and calculated values show the importance of hydrogen bonding on specific rotation.
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