کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7837195 1504166 2018 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
New assignment of 14N NQR spectral lines for tetrazoles derivatives
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
New assignment of 14N NQR spectral lines for tetrazoles derivatives
چکیده انگلیسی
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 Qcc and the asymmetry parameter of the electric field gradient η) 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 506, 27 April 2018, Pages 52-60
نویسندگان
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