Theoretical investigations of NMR chemic
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B�hl, Michael; Hamprecht, Fred A.
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Article
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1998
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John Wiley and Sons
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English
⚖ 263 KB
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Employing gradient-corrected levels of density-functional theory Ž . DFT , medium-sized basis sets, and optimized geometries, chemical shifts are w xŽ . w Ž . x w Ž . x y calculated for VOCl F n s 0᎐3 , VF , VO OCH CH N , V CO , n 3yn 5 2 2 3 6 wŽ . Ž .x y w Ž . x Ž V CO N , as well as for the model