CHED 968 |
| The reaction of phenol with formaldehyde produces a resin with many industrial uses due to its mechanical strength and heat resistance. The initial reaction between phenol and formaldehyde can be carried out under basic aqueous conditions, producing a resole. The reaction at the ortho position is known to occur faster since there are two ortho sites, but the para attack has a lower activation energy. We will present reactive intermediates and correlated transition states for the para and ortho attacks of formaldehyde on phenol. These results required the presence of both a solvent field and an explicit water molecule at the B3LYP/6-311+G(d,p) level of theory. However using MPW1PW91/6-311+G(d,p) for the para attack, we were able to obtain a reactive intermediate and transition state with the solvent field alone. The para transition state has a lower activation energy than the ortho for all levels of theory studied. |
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Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster
Division of Chemical Education |