The electronic structure of propiolic acid and propynal |
| |
Authors: | L. Paoloni G. La Manna |
| |
Affiliation: | Gruppo Chimica Teorica, Università, Via Archirafi 20, 90123 PalermoItaly |
| |
Abstract: | A CNDO/2 calculation of ths total energy and electron distribution of propiolic acid and propynal shows that their dipole moment originates almost entirely from the charge distribution of the COOH and CHO groups and receives only a small contribution from the CCH group. These results provide a satisfactory explanation of very recent microwave dipole moment measurements on propiolic acid. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|