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- W2034121719 abstract "The vibrational spectrum (Raman and IR) of the CH2DNO2 isotopomer of nitromethane has been calculated and measured. The CH2DNO2 experimental spectra were obtained by: (1) production of full hydrogen/deuterium isotope exchange in 50/50 vol% CH3NO2/CD3NO2 mixtures by addition of an organic base and (2) observations on the fully exchanged material. The known vibrational spectra of CH3NO2, CHD2NO2, and CD3NO2 were used to help identify the CH2DNO2 vibrations. The theoretical spectra also aided in the identification process. The theoretical spectra were calculated at three ab-initio levels, MP2/4-31G, RHF/4-31G*, and RHF/4-31G after structural optimization calculations. The CH2DNO2 theoretical spectrum was calibrated by tracking vibrational eigenvector “types” from one isotopomer to another and then correcting the theory by using the three known experimental isotopomer spectra. This procedure allows one to make a quite accurate prediction of the unknown spectrum; for many vibrational modes, the predicted values are accurate to a few cm−1. Assignment of mode types is made in terms of the theoretical potential energy partitioning amongst the nuclei for each normal mode." @default.
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- W2034121719 date "1988-11-01" @default.
- W2034121719 modified "2023-09-27" @default.
- W2034121719 title "The vibrational spectrum of CH2DNO2" @default.
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- W2034121719 doi "https://doi.org/10.1016/0166-1280(88)80085-x" @default.
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