Experimental and Theoretical Analysis of the Vibrational Spectra and Theoretical Study of the Structures of 3,6-Dichloropyridazine and 3,4,5-Trichloropyridazine
Experimental and Theoretical Analysis of the Vibrational Spectra and Theoretical Study of the Structures of 3,6-Dichloropyridazine and 3,4,5-Trichloropyridazine
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DOI：
10.1021/jp9932160
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发表时间：
2000-03
影响因子：
2.9
通讯作者：
J. A. Vázquez;J. J. L. González-J.;F. Márquez;and G. Pongor;J. E. Boggs
中科院分区：
文献类型：
--
作者：
J. A. Vázquez;J. J. L. González-J.;F. Márquez;and G. Pongor;J. E. Boggs
The infrared and Raman spectra of 3,6-dichloropyridazine and 3,4,5-trichloropyridazine were recorded. These spectra were taken in the solid phase and with various solvents (HCCl3, CS2, CCl4), giving wavenumbers and relative intensities of the bands and the qualitative Raman depolarization ratios. Conventional ab initio methods at the Hartree−Fock and MP2 levels using the 3-21G*, 6-31G*, 6-31G**, and 6-311G** basis sets, as well as density functional theory (DFT) using the 6-31G* basis functions and the BLYP and B3LYP functionals, were used to predict the geometries and to calculate the harmonic frequencies and force fields of these molecules. In addition, coupled cluster calculations, i.e., CCSD and CCSD(T), using the 6-311G** basis set were included to evaluate the geometries of pyridazine and 3,6-dichloropyridazine, analyzing in detail the structure of these systems. To fit the calculated wavenumbers to the experimental ones, the B3LYP/6-31G* force field was selected to be scaled. The following two sets...
