1,4-二氢吡啶两个异构体多取代衍生物的合成、晶体结构及理论研究

Q4 Chemistry

Bulgarian Chemical Communications Pub Date : 2013-01-01 DOI:10.15496/publikation-1348

Stefan A. Dochev, M. Ströbele, H. Meyer

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摘要

2、v = 0.8584(3) a利用6-31G基集的混合DFT方法、B3LYP方法和HF方法以及一些半经验方法进行比较，再现了这些化合物优化结构的光谱行为。将理论光谱与实验光谱进行了比较。

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Synthesis, crystal structure and theoretical study of two isomeric poly-substituted derivatives of 1,4-dihydropyridine

2, V = 0.8584(3) A 3 . The spectral behavior of the optimized structures of these compounds was reproduced by the hybrid DFT method B3LYP and HF method both with 6-31G basis set and some semi-empirical methods for comparison. The theoretical spectra were compared with the experimental ones.

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