Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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An NMR Study on Molecular Motions of $\alpha$,2,6-Trichlorotoluene in Solution State

  • Ahn, Sang-Doo (Department of Chemistry, College of Natural Science and Research Institute of Molecular Science, Seoul National University) ;
  • Lee, Jo-Woong (Department of Chemistry, College of Natural Science and Research Institute of Molecular Science, Seoul National University)
  • Published : 1994.07.20
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Abstract

Dynamics of $CH_2CI$ group in ${\alpha},2,6$-trichlorotoluene dissolved in $CDCl_3$ was studied by observing various relaxation modes for $^{13}C$ under proton undecoupled condition. Partially relaxed $^{13}C$ spectra were obtained at $34^{\circ}C$ as a function of evolution time after applying various designed pulse sequences to this $AX_2$ spin system. It was found that nonlinear regression analysis of the relaxation data for these magnetization modes could provide the information about dipolar and spin-rotational auto-correlation and cross-correlation spectral densities for fluctuation of the $^{13}C-^1H$ internuclear vector in $CH_2Cl$ group. The results show that the effect of cross-correlation is comparable in magnitude to that of auto-correlation and the relaxation in this spin system is dominated by dipolar mechanism rather than spin-rotational one. From the resulting spectral density data we could calculate the bond angle ${\angle}HCH\;(105.1$^{\circ}$) and elements of the rotational diffusion tensor for $CH_2Cl$ group.

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