NUCLEAR QUADRUPOLE INTERACTION, MICROWAVE SPECTRUM AND STRUCTURE OF 1-CHLOROAZIRIDINE

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1966

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Ohio State University

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The microwave spectra of $CH_{2}-CH_{2}-NCl^{35}, CH_{2}-CH_{2}NCl^{37}$, and $C^{13}H_{2}-CH_{2}NCl^{35}$ have been investigated under high resolution. From the effective moments of inertia of these isotopic species the following structural parameters were determined: Cl-N distance $= 1.754 \pm 0.006{\AA}$, C-N distance $= 1.489 \pm 0.006{\AA}$, C-C distance $= 1.481 \pm 0.001{\AA}$, C-H distance $= 1.074 \pm 0.01{\AA}, (CNC)-(NCl)$ angle $= 114.12^{\circ} \pm 0.5^{\circ}$, (HCH)-(CC) angle $= 155.3^{\circ} \pm 3^{\circ}$, and (HCH) angle $\pm 112.9^{\circ} \pm 3^{\circ}$. The diagonal quadrupole coupling constants for the nitrogen nucleus and the complete coupling constant tensor for $Cl^{33}$ were also determined. The latter, by its relationship to the molecular structure, shows that the N-Cl bond is not bent within an experimental uncertainty of one degree of angle. An expression in terms of 3-j and 6-j symbols is given for the general matrix element of the interaction Hamiltonian in the $I_{1}JF_{1}I_{2}F$ coupling scheme.

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Author Institution: Department of Chemistry, University of California

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