Solvent and Structural Effects in the N−H Bond Homolytic Dissociation Energy
Citations Over TimeTop 10% of 2004 papers
Abstract
In this work, the gas-phase homolytic N−H bond dissociation enthalpy (BDE) was investigated for a large series of molecules containing at least one N−H bond by means of accurate density-functional theory calculations. The molecules studied belong to different classes of compounds, namely, amines, amides and anilines, amino acids, phenoxazines, indolamines, and other compounds of general interest, such as anti-inflammatory drugs. To achieve these purposes, the (RO)B3LYP/6-311+G(2d,2p)//(U)B3LYP/6-31G* level of theory was used. The calculated gas-phase N−H BDEs, at T = 298.15 K, are in the range 499.6−203.9 kJ/mol, for purine and HNO, respectively. Further, the calculated BDEs are in excellent agreement with a significant number of available experimental BDEs. Solvent effects were also taken in account, and rather significant differences are found among N−H BDEs computed in the gas phase and in heptane, DMSO, or water.
Related Papers
- → Solvent Effects on Homolytic Bond Dissociation Energies of Hydroxylic Acids(1996)98 cited
- → A dataset of highly accurate homolytic NBr bond dissociation energies obtained by Means of W2 theory(2015)35 cited
- Improving the Accuracy of DFT Calculation for Homolysis Bond Dissociation Energies of Y—NO Bond via Back Propagation Neural Network Based on Mean Impact Value(2012)
- → Are Boryl Radicals from Amine–Boranes and Phosphine–Boranes the Most Stable Radicals?(2014)6 cited
- Determination of N—NO Bond Dissociation Energies of N-Nitrosoindoles and Their Radical Anions in Acetonitrile(2007)