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- W2000788458 abstract "The molecular geometries, electronic structures and harmonic vibrational frequencies of methyl nitrate and its substituted derivatives of –F, –Cl, –OH, –CN, –CHO and –CH3 groups were studied employing ab initio method at the MP2/6-31G* level. The effects of the substituents on the structures and properties were described. It is shown that the C–O and O–N bond lengths and ∠CON angle changes dramatically with the substitution of the various groups, and the energy gaps between LUMO and HOMO decrease. +I inductive effect of substituents makes ONO2 group more negatively charged and −I effect has an opposite influence. The νs(NO2) in all the substituted derivatives are a few wave numbers lower than that in methyl nitrate. The shifts of frequencies caused by substitutions are less than 16 cm−1." @default.
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- W2000788458 date "1999-10-01" @default.
- W2000788458 modified "2023-10-03" @default.
- W2000788458 title "Ab initio studies of molecular geometries, electronic structures and infrared spectra of the substituted derivatives of methyl nitrate" @default.
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- W2000788458 doi "https://doi.org/10.1016/s0166-1280(99)00018-4" @default.
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