Substituent effects on enthalpies of formation of nitrogen heterocycles: 2-substituted benzimidazoles and related compounds.

  title={Substituent effects on enthalpies of formation of nitrogen heterocycles: 2-substituted benzimidazoles and related compounds.},
  author={Lourdes Infantes and Otilia M{\'o} and Manuel Y{\'a}{\~n}ez and Mar{\'i}a Victoria Roux and Pilar Jim{\'e}nez and Juan Z. D{\'a}valos and Manuel Temprado and Manuel Ribeiro da Silva and Maria D.M.C. Ribeiro da Silva and Lu{\'i}sa M.P.F. Amaral and Pilar Cabildo and Rosa M. Claramunt and Jos{\'e} Elguero},
  journal={The journal of physical chemistry. A},
  volume={110 7},
The enthalpies of combustion, heat capacities, enthalpies of sublimation and enthalpies of formation of 2-tert-butylbenzimidazole (2tBuBIM) and 2-phenylimidazole (2PhIM) are reported and the results compared with those of benzene derivatives and a series of azoles (imidazoles, pyrazoles, benzimidazoles and indazoles). Theoretical estimates of the enthalpies of formation were obtained through the use of atom equivalent schemes. The necessary energies were obtained in single-point calculations at… 
Crystal and molecular structures of two 1H-2-substituted benzimidazoles
Abstract The X-ray molecular structure of two benzimidazoles unsubstituted on the nitrogen atoms (2-ethyl-1H-benzimidazole and 2-propyl-1H-benzimidazole) has been determined and analysed in the
Thermochemical study of the dicyanoimidazole isomers
The standard (p° = 0.1 MPa) molar enthalpy of formation at T = 298.15 K for 4,5-dicyanoimidazole, in the crystalline phase, was derived from the standard molar energy of combustion measured by static
Theoretical investigation on heats of formation for derivatives of 1,2,4-triazole
Heats of formation (HOFs) for the derivatives of 1,2,4-triazole in gas at 298 K were determined for the first time using isodesmic reactions at B3P86/6-311G** level. The performance of employed
Structure of NH-benzazoles (1H-benzimidazoles, 1H- and 2H-indazoles, 1H- and 2H-benzotriazoles)
The structure and properties (crystallography, NMR, theoretical calculations) of the three N-unsubstituted benzazoles (1H-benzimidazoles, 1H- and 2H-indazoles, 1H- and 2H-benzotriazoles) have been
Enthalpy of formation of five-membered nitrogen-containing aromatic heterocycles
  • E. Zauer
  • Chemistry
    Russian Journal of General Chemistry
  • 2015
The correlation between experimental and computed (PM3) values of heat of formation of five-membered and fused nitrogen-containing aromatic heterocycles has been revealed. The corresponding linear
Experimental and computational thermochemical study of barbituric acids: structure-energy relationship in 1,3-dimethylbarbituric acid.
An experimental and computational thermochemical study on 1,3-dimethylbarbituric acid and calculations on molecular and electronic structure of the compound are in very good agreement with the experimental value.