Ab initio quantum chemical calculations were performed to explore the pyrolysis chemistry of resorcinol. One focus is on locating a suitable pathway leading to the CO2. In contrast to its isomers catechol and hydroquinone, substantial yields of CO2 are experimentally observed. Currently this observation cannot be explained and hence the objective of the current study is to explore possible reaction steps that can explain the experimental results.
Ab initio quantum chemical calculations were performed to explore the pyrolysis chemistry of resorcinol. One focus is on locating a suitable pathway leading to the CO2. In contrast to its isomers catechol and hydroquinone, substantial yields of CO2 are experimentally observed. Currently this observation cannot be explained and hence the objective of the current study is to explore possible reaction steps that can explain the experimental results.