SYNTHESIS AND GIAO NMR CALCULATIONS FOR NOVEL HETEROCYCLIC SYSTEMS: 5,8-DIHYDRO-4H-PYRAZOLO [5,1-D][1,2,5]TRIAZEPIN-4-ONES

Several derivatives of new heterocyclic system - pyrazolo [1, 2, 5] triazepinones have been prepared in two steps. GIAO-calculated NMR chemical shifts (1H and13C) are reported for the obtained new compounds. The data are compared with experimental solution data, focusing on the agreement with spectr...

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Published inJournal of characterization and development of novel materials Vol. 9; no. 2; pp. 83 - 92
Main Authors Serobaba, S I, Popov, V Yu, Popov, A Yu, Eresko, A B, Raksha, E V, Zaikov, G E
Format Journal Article
LanguageEnglish
Published Hauppauge Nova Science Publishers, Inc 01.04.2017
Subjects
Geometry
Localization
Mathematical analysis
NMR
Nuclear magnetic resonance
Organic chemistry
Software packages
Trends
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Summary:Several derivatives of new heterocyclic system - pyrazolo [1, 2, 5] triazepinones have been prepared in two steps. GIAO-calculated NMR chemical shifts (1H and13C) are reported for the obtained new compounds. The data are compared with experimental solution data, focusing on the agreement with spectral patterns and spectral trends.
ISSN:1937-7975