Ab initio studies of molecular geometries,electronic structures and infrared spectra of the substituted derivatives of methyl nitrate

摘要

The molecular geometries,electronic structures and harmonic vibrational frequencies of methyl nitrate and its substituted derivatives of -F,-Cl,-OH,-CN,-CHO and -CH_3 groups were studied employing ab initio method at the MP2/6-31G~* level.The effects of the substiuents on the structures and properties were described.It is shown that the C-O and O-N bond lengths and