Determination of the 14N electric field gradient tensor in the nitro group: A single crystal nuclear double resonance study of p-nitrotoluene

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Abstract
The 14N electric field gradient tensor in single crystalline p‐nitrotoluene has been determined at room temperature via proton–nitrogen double resonance in the rotating frame. The major principal (Z) axis of the tensor lies along the C–N bond axis. The quadrupole coupling constant (1340 kHz) and asymmetry parameter (0.408) determined from analysis of the rotation patterns are in excellent agreement with the values measured in a zero field double resonance experiment on powdered p‐nitrotoluene.