Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation
文献信息
SMFA was used to calculate NMR shieldings in a test set of 15 molecules. Level 4 fragments were found to yield satisfactory results when hydrogen bonding was included in the calculations. The utility of additional long range corrections was also investigated. It was found that with hydrogen bonding already included, ab initio long range corrections were not necessary. Instead, inclusion of the McConnell correction for fragments was found to be sufficient. With these parameters the algorithm produces MADs of 0.046, 0.26, 0.24 and 1.04 ppm for hydrogens, carbons, nitrogens and oxygens respectively.
期刊推荐

Bioorganic & Medicinal Chemistry

NDT & E International

Bioorganic & Medicinal Chemistry Letters

Cellulose

Topics in Catalysis

Herald of the Russian Academy of Sciences

Chinese Journal of Chemistry

Critical Reviews in Solid State and Materials Sciences

Acta Metallurgica Sinica-English Letters

Polycyclic Aromatic Compounds
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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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