Crystal structure, 1H and13 C NMR spectral studies of 1,2,4,5-oxadiazaborole derivatives
[ X ]
Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Turkish Energy Nuclear and Mining Research Institute
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Substituent effects on 1H and 13C NMR chemical shifts of 5-substituted phenyl-3-phenyl-4,5-dihydro-1,2,4,5-oxadiazaboroles (1a-r) were studied respectively. Single and duel substituent parameters were used for the correlation analysis of substituent-induced chemical shifts with σ, F and R constants. The calculations have shown the polar and resonance substituent effects on N-H proton and C=N carbon atoms. The ρ value was found positive for compounds (1a-r), which means that the substituent effect is normal. Additionally, crystal structure of compound (1i) was also studied. Density functional theory (DFT) calculations were carried out to calculate the theoretical chemical shifts, bond distances and bond angles. © 2019, Turkish Energy Nuclear and Mining Research Institute. All rights reserved.
Açıklama
Anahtar Kelimeler
<sup>1</sup>H and <sup>13</sup>C chemical shifts, GIAO-DFT calculations, Oxadiazaboroles, Substituent effect, X-ray structure
Kaynak
Journal of Boron
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
4
Sayı
4
