A computational study on the thermochemistry of methylbenzo- and methyldibenzothiophenes

作者：Freitas Vera L S; Ribeiro da Silva Maria D M C; Gomes Jose R B^*

来源：Journal of Molecular Structure (Theochem), 2010, 946(1-3): 20-25.

DOI：10.1016/j.theochem.2009.09.030

• Enthalpy of formation
• Heteropolycyclic compound
• Methylated derivative
• Theoretical calculations
• Enthalpic increments

The standard molar enthalpies of formation, at T = 298.15 K, of all possible single methylated derivatives of benzothiophene and dibenzothiophene were calculated by means of the G3(MP2)//B3LYP approach employing several different working reactions (homodesmotic and atomization). The most stable compounds are the 7-methylbenzothiophene and 4-methyldibenzothiophene while the least stable are the 5-methylbenzothiophene and 1-methyldibenzothiophene compounds. Calculated enthalpic increments for the reactions of methylation are in the range -29.5 and - 39.1 kJ mol(-1).

• 出版日期2010-4-30