ArticleJournal of molecular modeling2019
Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- From arc testing to theoretical insight: ReaxFF MD and DFT unravel polyimide degradation mechanisms.Journal of molecular modeling · 2026Article
- Revisiting CNChemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Computational, Mechanistic, and Experimental Insights into Regioselective Catalytic C-C Bond Activation in Linear 1-Aza-[3]triphenylene.ACS omega · 2022Article
- Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides.Journal of molecular modeling · 2021Article
- Metal-Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy.Materials (Basel, Switzerland) · 2019Article
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Authors and funding
4 authors.
Funding
Abstract
Nitriles are important chemical species in organic transformations, material chemistry, and environmental sciences. Nitriles are used as cyanating reagents in many organic reactions, where the C-CN bond dissociation has an important role. The reactivity of nitriles can be better understood by studying the bond dissociation energy (BDE) of the C-CN bond. In this benchmark study, homolytic cleavage of the C-CN bond in 12 nitrile compounds is studied. Thirty-one functionals from eight different DFT classes along with three types of basis sets are employed. Theoretical results are compared with the available experimental data. Based on statistical outcomes, the CAM-B3LYP functional of the range separated hybrid GGA class with Pople 6-311G(d,p) basis set provides the most accurate results for calculating the BDE of the C-CN bond. The mean absolute error (MAE) value is 0.06 kcal mol
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