Thermochemistry and quantum chemical calculations of two dibenzocycloalkane nitriles

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作者：

Ştefan Perişanu，I Contineanu，A Neacşu，R Notario，MV Roux，JF Liebman，BJ Dodson

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摘要：

dibenzo[) and (5E,11E)-dibenzo[) were measured by means of microbomb calorimetry and DSC, respectively. The derived enthalpies of formation in solid state are 320±18 for nitrile and 470±31kJmol for nitrile , respectively. The experimental enthalpies of formation are discussed in relationship with values calculated at the G3(MP2)//B3LYP level of quantum chemical theory, by means of group additivity and isodesmic reactions. The two nitriles are not stabilized by dibenzoannelation.

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关键词：

Theoretical or Mathematical/ density functional theory differential scanning calorimetry heat of combustion heat of formation heat of fusion organic compounds perturbation theory/ thermochemistry quantum chemical calculations dibenzocycloalkane nitriles combustion fusion dibenzoannelation isodesmic reactions G3(MP2)//B3LYP level enthalpies of formation DSC microbomb calorimetry (5E,11E)-dibenzo[a,e]cyclooctene-5,11-dicarbonitrile 5-cyano-5H-dibenzo[a,d]cycloheptene/ A8260C Enthalpies of combustion, reaction and formation