Appraising the relative strengths of C–H⋯OC and N–H⋯OC interactions from cis-N-methylacetamide multimers
Literature Information
Simon Mathieu, Georges Trinquier
The strength of C–H⋯OC interactions relative to regular N–H⋯OC hydrogen bonds is estimated from DFT quantum calculations on multimers of cis-N-methylacetamide (NMA). Assuming transferable hydrogen-bond increments, treatment of various constraint-free NMA dimers and trimers enables us to provide statistical values for (i) the direct energy difference between the two kinds of interaction (calculated around 5 kcal mol−1), and (ii) their associated binding energies, hence the ratio of their strengths. Combining the binding energies with other critically-analyzed observables, a relative strength of about 20%—say no more than one fifth—is finally proposed.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.









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