Journal of molecular structure

The conformational energies of 2-methyl-and 4-methyl-1, 3-dithiane. The breakdown of 1, 3-syn diaxial repulsion hypothesis

DS Ribeiro, R Rittner

Index: Ribeiro, Douglas S.; Rittner, Roberto Journal of Molecular Structure, 2003 , vol. 657, # 1-3 p. 85 - 92

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Citation Number: 3

Abstract

The conformational enthalpies (ΔH) of 2-methyl-(− 1.76 kcalmol− 1) and 4-methyl-1, 3- dithiane (− 1.75 kcalmol− 1) were obtained by the analysis of 13C chemical shifts as a function of temperature. These energies are in excellent agreement both with calculated values (B3LYP/6-31G (d, p)) and with literature values based on 2, 4-dialkyl-1, 3-dithiane. The results confirm the similarity between the conformational energies of the methyl group ...