Studies on the Structures, Infrared Spectra and Thermodynamic Properties of N-Fluo, N-Chloro and N-Methylsuccinimide by Using Density Functional Method

Abstract

Abstract: Density functional theory(DFT) with the B3LYPmethod and 6-31G^*basis set has been employed to investigate the geometries, electronic structures, infrared spectra and thermodynamic properties of N-fluo, N-chloro and N-methylsuccinimide(abbreviated as SIMF, SIMCl and SIMMe, respectively) in gasphase, the effect of substituents on the above properties is discussed. It is shown that SIMF and SIMCl are planar, SIMMe is essentially planar. The C=O stretch vibration(C=O) splits into two bands at 1734-1771 and 1792-1822 cm^-1respectively, and the low frequency band has much stronger intensity than the high one. Compared with SIM, electron withdrawing group(F or Cl) makes the C=O and dipole moment larger, while electron contributing group has an opposite effect. The standard thermodynamic functions, i.e., entropy(S°) and heat capacity(C_p°), have been derived with the scaled computed frequencies.

Key words: Density functional theory(DFT), Substituted derivative of succinimide, Molecular geometry, Infrared spectrum, Thermodynamic function

CLC Number:

O641.22

TrendMD:

GONG Xue-Dong, XIAO He-Ming . Studies on the Structures, Infrared Spectra and Thermodynamic Properties of N-Fluo, N-Chloro and N-Methylsuccinimide by Using Density Functional Method[J]. Chem. J. Chinese Universities, 1999, 20(6): 918.

References

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