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Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical Study

✍ Scribed by O’Reilly, Robert J.; Karton, Amir; Radom, Leo

Book ID: 111654734
Publisher: American Chemical Society
Year: 2011
Tongue: English
Weight: 897 KB
Volume: 115
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp203108e

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## Abstract __Ab initio__ studies carried out at the MP2(full)/6‐311+G(2df) and MP2(full)/aug‐cc‐pVTZ‐PP computational levels reveals that dinitrogen (N~2~) and cuprous halides (CuX, X = F, Cl, Br) form three types of systems with the side‐on and end‐on coordination of N~2~: NNCuX (C~∞v~), N~2~C