Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (10): 1247-1253. Previous Articles     Next Articles

Original Articles

醇类溶剂溶剂化显色极性的理论分析

邹建卫;俞庆森;商志才   

  1. 浙江大学化学系.杭州(310027)
  • 出版日期:2000-10-15 发布日期:2000-10-15

Theoretical analysis of solvatochromic polarity scales on alcoholic solvents

Zou Jianwei;Yu Qingsen;Shang Zhicai   

  1. Zhejiang Univ, Dept Chem.Hangzhou(310027)
  • Online:2000-10-15 Published:2000-10-15

In present paper, ab intio calculations for a group of 55 alcoholic solvent molecules have been made at HF/6-31G^* level. Linear correlation of four solvatochromic parameters E~T^N, π^*, Py and SPP of these solvents to theoretical descriptors has been established by using multiple regression, and the signification of these correlations has been analyzed from the viewpoint of intermolecular interactions between the "probe solute" and the solvent. It appears that the polarity parameters E~T^N and SPP, for alcoholic solvents, mainly reflect in fact their hydrogen-bonding donor acidities, π^* contains the component of solvent polarity, but it is also related to the electron transfer intermolecular interaction, whereas Py parameter is an appropriate alcoholic solvent polarity scale.

Key words: ALCOHOL, POLARITY, AB INITIO CALCULATION, MOLECULAR ELECTROSTATIC POTENTIAL, CHARGE TRANSFER

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