Quantum chemical calculations on the catalytic dehydration of 2-propanol |
| |
| Authors: | J Sedláek and M Kraus |
| |
| Institution: | (1) Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02 Praha-Suchdol, Czechoslovakia |
| |
| Abstract: | The charge on atoms and the bond strengths in CH3CHOHCH3, CH3
CH3, CH3CHOHCH
2
–
, CH3
CH
2
–
and CH3
CH3...O(H)CH(CH3)2 have been calculated by the CNDO/2 method. The results are in agreement with published experimental observations on catalytic dehydration. A modified mechanism of anti-elimination on solid catalysts is proposed.
                  CH3CHOHCH3, CH3
CH3, CH3CHOHCH
2
–
, CH3
CH
2
–
CH3
CH3...O(H)CH(CH3)2,    CNDO/2.        .    .
|
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
