Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (1): 20-25.

Original Articles

### 吡啶甲酸分子平衡构型的ab initio理论研究

1. 复旦大学化学系
• 发布日期:1995-01-15

### theoretical studies on molecular equilibrium geometries of picolinic acid with ab initio calculations

FAN KANGNIAN;WANG WENNING;PAN SHILIN

• Published:1995-01-15

The equilibrium geometries of a-, b- and g-picolinic acid mols. have been optimized by the ab initio gradient program TEXAS using the 4-21G and 4-21G* (with d functions on N and O atoms) basis sets. Theor. optimizations with both basis sets show that the equilibrium geometries of the three picolinic acid mols. are completely planar. The theor. predicted geometries, in which the bond lengths were determine according to the 4-21G optimized results together with some corresponding empirical corrections, are basically in agreement with the experiment results from X-ray crystallog. Deviations in some bond lengths and dihedral angle between planes of carboxyl group and pyridine have been discussed.

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