Laser Raman and Infrared Spectra, and X-ray Crystal Structure of trans-Di-tert-butyl Hyponitrite

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The molecular structure of trans-di-tert-butyl hyponitrite has been determined from a single-crystal, low-temperature X-ray study. The compound crystallizes in a monoclinic space group P21/c with two molecules per unit cell. The molecule has N=N, N—O, and O—C distances of 1.252 (5), 1.380 (6), and 1.471 (7) Å, respectively, and an N=N—O angle of 106.5 (3)°. The IR and Raman band assignments were made with the aid of 15N/14N isotopic substitution. The Raman spectra allowed unique assignment of the vNOand vCOstretching modes. These overlap in the 14N spectrum to give the characteristic, IR-active band at 990 cm−1. The Raman active vN=Nis assigned at 1509 cm−1. © 1982, American Chemical Society. All rights reserved.

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Journal of the American Chemical Society