The Journal of organic chemistry

Computational Study on the Mechanism and Selectivity of C–H Bond Activation and Dehydrogenative Functionalization in the Synthesis of Rhazinilam

CS Ellis, DH Ess

Index: Gu, Zhenhua; Zakarian, Armen Organic Letters, 2010 , vol. 12, # 19 p. 4224 - 4227

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Citation Number: 6

Abstract

... Volume: Page: ... The Journal of Organic Chemistry. ... M06(12)/6-31G(d,p)[LANL2DZ] optimizations were carried out in Gaussian 09 with an ultrafine integration grid.(13, 14) B3LYP(15) optimizations were carried out in Gaussian 03.(16) 3D ball and stick structures ...

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