Determination of the Structure and Chiroptical Properties of the Parent Nerve Gas O-Methyl Methylphosphonofluoridate by ab Initio Calculations, Electron Diffraction …

…, LV Vilkov, KF Koehler, RG Kostyanovsky

Index: Rauk; Shishkov; Vilkov; Koehler; Kostyanovsky Journal of the American Chemical Society, 1995 , vol. 117, # 27 p. 7180 - 7185

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Citation Number: 24

Abstract

Abstract: The geometry and electronic structure of 0-methyl methylphosphonofluoridate (1)(MeOPOFMe) have been determined at the MP2/6-31G (D) and Becke3LYP/6-31G (D) levels. The calculations confirm the prior results of lower-level ab initio calculations which indicated that the experimental gas phase electron diffraction structure of 1 is substantially in error. The compound exists in a single conformation determined by the operation of an ...