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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermochemical Properties and Group Values for Nitrogen-Containing Molecules
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Thermochemical Properties and Group Values for Nitrogen-Containing Molecules

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Gas-phase thermochemical group additivity values were derived from CBS-QB3 computational chemistry calculations for 105 noncyclic C/H/O/N molecules. The molecules contain nitrile, nitro, nitroso, nitrite, nitrate, amine, imino, and azo functional groups. The enthalpy of formation, entropy, and heat capacity values for 49 atom-centered groups were derived. The effect of hindered internal rotations was included via rotor potential energy scans and solution of the one-dimensional Schrodinger equation. The average 95 confidence intervals across all derived groups are 1.4 kcal mol~(-1) for the enthalpy, 1.3 cal mol~(-1) K~(-1) for the entropy, and 1.0 cal/mol K for the heat capacity. The presented group values will be useful when employing automatic reaction mechanism generation tools to examine the role of fuel-bound or molecular nitrogen in energy-related or atmospheric processes.

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