Chem. J. Chinese Universities ›› 1988, Vol. 9 ›› Issue (2): 149.
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Dai Shushan1, Ma Zhongxin2, Wang Meixing1
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Abstract: The series of methylenimine (H2C=NR) in gas-phase was studies by the Hartree-Fock SCFab initio method. Based on the 3-21Gor STO-3Gbasis sets, we optimized the geometries of those molecules. Upon the optimized geometries, molecular energies, charge distribution and acidity were calculated on the bases of 3-21G. For certain related reaction, we approximate the enthalpy change (△H) by energy change (△E) of the RHF/3-21Gand CID/3-2lG。 the calculated results are found to be very close to the thermochemical data and experimental acidity.
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Dai Shushan, Ma Zhongxin, Wang Meixing. An Ab Initio Study on the Structures and Properties of the Series of Methylenimine in Gas-Phase[J]. Chem. J. Chinese Universities, 1988, 9(2): 149.
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http://www.cjcu.jlu.edu.cn/EN/Y1988/V9/I2/149
