Density functional study of 4-pyrone and 2-pyrone

被引：0

作者：

Shukla, PK ^{[1
]}

Ralhan, S ^{[1
]}

Ray, NK ^{[1
]}

机构：

[1] Univ Delhi, Dept Chem, Delhi 110007, India

来源：

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY | 2003年 / 42卷 / 01期

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D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional (B3LYP) calculations using 6-31G* have been made to estimate the bond lengths and angles for 4-pyrone and 2-pyrone. The predicted bond lengths and angles for 4-pyrone are in excellent agreement with experimental results. However for 2-pyrone, two bond angles are in very poor agreement with the experimental results. Results of MP2 calculations are in good agreement with B3LYP results. Here again the two bond angles for 2-pyrone are very poorly predicted. To confirm this the calculations have been repeated with much larger 6-311+G (d,p) basis set. This again does not change our conclusion. The calculated dipole moments and C-13 NMR chemical shifts for 4-pyrone and 2-pyrone are in good agreement with experimental results.

引用

页码：7 / 10

页数：4

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