In recent years, considerable interest has been shown in the study of tetrazole derivatives, which attract attention as highly nitrogenous compounds for use as an isosteric substitutes for various functional groups that leads to creation of novel biologically active substances. NQR techniques, being sensitive to the local environment of ¹⁴N nuclei, provide great opportunities to study these new substances. To make investigation of complex compounds containing tetrazoles derivatives easier and more reliable a correctly assigned ¹⁴N NQR spectra of tetrazoles are required. Here we report on the results of our DFT B3LYP calculations of ¹⁴N NQR spectral parameters (quadrupole coupling constant Q_cc$Q_{\mathit{cc}}$ and the asymmetry parameter of the electric field gradient η$\eta$) for tetrazole, 5-aminotetrazole and 5-aminotetrazole monohydrate. It has been found that the commonly accepted assignment of the ¹⁴N NQR spectral lines for these molecules is incorrect. A new assignment for these molecules is proposed.

近年来，在四唑衍生物的研究中已显示出相当大的兴趣，四唑衍生物作为高氮化合物而被用作各种官能团的等规替代物，从而产生了新型的生物活性物质，引起了人们的关注。NQR技术对¹⁴ N核的局部环境敏感，为研究这些新物质提供了巨大的机会。为了更轻松，更可靠地研究含四唑衍生物的复杂化合物，需要正确分配的¹⁴ N NQR四唑光谱。在此，我们报告¹⁴ N NQR光谱参数（四极耦合常数Q _cc）的DFT B3LYP计算结果${问}_{\mathit{抄送}}$和电场梯度η的不对称参数$\eta$）代表四唑，5-氨基四唑和5-氨基四唑一水合物。已经发现，对于这些分子，通常接受的¹⁴ N NQR谱线的分配是不正确的。建议对这些分子进行新的分配。