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A Computational (DFT, MP2) and GIAO NMR Study of Substituent Effects in Benzenediazonium Mono- and Dications

โœ Scribed by Gabriela L. Borosky; Takao Okazaki; Kenneth K. Laali


Book ID
102174185
Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
173 KB
Volume
2011
Category
Article
ISSN
1434-193X

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Substituent effects on 13C chemical shif
โœ Daryoush Tahmassebi ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 153 KB ๐Ÿ‘ 1 views

## Abstract GIAO/HF and DFT methods were utilized to predict the ^13^C chemical shifts of substituted ketenimines. GIAO HF/6โ€“311+G(2d,p) and B3LYP/6โ€“311+G(2d,p) methods were applied on the optimized B3LYP/6โ€“31G(d) geometries and ^13^C chemical shifts of C~ฮฑ~ and C~ฮฒ~ of substituted ketenimines were