Molecule Relative energy (kJ/mol)
1 0.00
2-TS 184.98
3 36.33
4-TS 103.59
5 26.20
6-TS 156.85
7-Bisphenol A -53.25
6-TSt 233.12
7-Tripyhenol 56.70
2-TSm 204.33
3m 105.72
4-TSm 193.02
5-mesityloxide -8.55
6-TScI 193.42
7cI 54.48
8-TScI 110.43
9cI 29.35
10TScı 128.65
11-ChromenI -65.13
6-TScII 189.52
7cII 48.31
8-TScII 105.73
9cII 34.48
10-TScII 134.51
11-ChromenII -65.32
When Figure 4 and Table 1 are examined, as a result of the reaction of phenol and acetone, the relative reaction energy of bisphenol a was calculated as -53.25 kJ / mol. It has been found that among possible intermediates, chroman molecules can be obtained with higher energy than bisphenol a. The relative energy of the chroman I and chroman II molecules was calculated as -65.13 and 65.32 kJ / mol, respectively. Other expected products indicate that the mesityl oxide compound may form as a by-product, although the formation of mesityl oxide and triphenol compounds is low. The step determining the reaction rate for all products and by-products is the first step. The relative energy of these steps was calculated as 184.98-233.12 kJ / mol. Although the reaction with the lowest transition state energy is bisphenol a, especially chroman compounds I and II are likely to form as byproducts. Small amounts of mesityl oxide and triphenol by-products are also expected to form. According to these results, synthesis and synthesis cost of a bisphenol molecule, which is widely used commercially, is very important. In this context, it is very important to get rid of by-products that are unavoidable during the reaction and to ensure that energy costs are minimized. For this reason, experimental studies are designed to reduce by-products and reduce raw material and energy costs in the following sections.