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- W2017594611 abstract "The molecular structure of tert -butyl formate has been determined by gas electron diffraction combined with rotational constants. The determined structural parameters ( r g/Å and∠ α /°) are: r (OC)=1.202(3), r ((O)C–O)=1.332(5), r (O–C t -Bu )=1.456(9),< r (C–C)>=1.529(3),< r (C–H Me )>=1.109(4), ∠OCO=128.0(9), ∠COC=122.0(9), ∠OCC t =102.5(5), ∠OCC g =110.0(10), ∠C t CC g =111.7(17), ∠C g CC g =109.0 (dependent parameter) and<∠CCH Me >=108.4(9). Parenthesized numbers are the estimated limits of error. The C t and C g atoms are trans and gauche to the (O)C–O bond, respectively, and the bracket denotes average values. The (O)C–O distance of tert -butyl formate is smaller than that of methyl formate by 0.01 Å. This shortening can be ascribed to the electron-releasing inductive effect of the tert -butyl group. A remarkable steric effect is seen in r (O–C t -Bu ), ∠COC and the tilt angle of the tert -butyl group. The experimental results obtained for tert -butyl formate have been compared with ab initio and density functional calculations." @default.
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- W2017594611 date "1998-11-01" @default.
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- W2017594611 title "Inductive and steric effects on the gas-phase structure of tert-butyl formate. Electron diffraction and theoretical investigations" @default.
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- W2017594611 doi "https://doi.org/10.1016/s0022-2860(98)00450-5" @default.
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