Анализ колебательного спектра тетразола

Abstract

IR absorption spectra of tetrazole and of its N-deuteroanalog are investigated. Calculation of frequencies and forms of normal oscillations of these compounds is made. Computation of vibrational spectra frequencies is carried out by using the computer-controlled program for calculating normal oscillations of large molecules. Calculation of the geometrical tetrazole structure is made on the basis of the semiempirical MO LKAO variant in the MPDP approximation. An information on the collection of fragments and on their proportion in each normal oscillation of tetrazole and N-deuterotetrazole is obtained which allows one to refine the interpretation of tetrazole absorption bands. Deformation oscillations of the NH-groups are established to develop in the region of 400—1200 cm"1. Changes in the IR absorption spectrum during transition from tetrazole to its N-deuteroanalog are described.