The Journal of organic chemistry

Rearrangements and Interconversions of Heteroatom-Substituted Isocyanates, Isothiocyanates, Nitrile Oxides, and Nitrile Sulfides, RX–NCY and RY–CNX

R Koch, JJ Finnerty, C Wentrup

Index: Goerdeler, Joachim; Bartsch, Hans-Juergen Chemische Berichte, 1985 , vol. 118, # 6 p. 2294 - 2299

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Citation Number: 9

Abstract

... Volume: Page: ... All calculations were performed with the program package Gaussian 03.(41) Density functional theory (DFT) with the B3LYP(42, 43) and MPW1K(44) functionals together with Pople's 6-31G(d)(45-47) and 6-311++G(d,p)(48-50) basis sets ...