1H NMR SPECTRA OF THE BENZOFURO [2,3-D][1,2]DLAZEPINES: EXPERIMENTAL VERSUS GIAO CALCULATED DATA

New 1,4-biaryl derivatives of the benzofuro[2,3-d][1,2]diazepines were obtained via Bischler-Napieralski reaction protocol. A comprehensive study of the 1,4-biaryl benzofuro[2,3-d][1,2]diazepines molecular geometry as well as their NMR 1H spectra by DFT method was performed. GIAO-calculated NMR 1H c...

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Bibliographic Details
Published inJournal of characterization and development of novel materials Vol. 10; no. 3; pp. 193 - 205
Main Authors Muratov, A V, Berestneva, Yu V, Raksha, E V, Eresko, A B, Zaikov, G E
Format Journal Article
LanguageEnglish
Published Hauppauge Nova Science Publishers, Inc 01.07.2018
Subjects
Geometry
Mathematical analysis
Mathematical models
NMR
Nuclear magnetic resonance
Organic chemistry
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Summary:New 1,4-biaryl derivatives of the benzofuro[2,3-d][1,2]diazepines were obtained via Bischler-Napieralski reaction protocol. A comprehensive study of the 1,4-biaryl benzofuro[2,3-d][1,2]diazepines molecular geometry as well as their NMR 1H spectra by DFT method was performed. GIAO-calculated NMR 1H chemical shifts as obtained at B3LYP/6-31G(d,p)/PCM computational level are reported for the diazepines conformers.
ISSN:1937-7975