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Origin of the X−Hal (Hal = Cl, Br) Bond-Length Change in the Halogen-Bonded Complexes

✍ Scribed by Wang, Weizhou; Hobza, Pavel

Book ID: 120379001
Publisher: American Chemical Society
Year: 2008
Tongue: English
Weight: 183 KB
Volume: 112
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp710992h

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## Abstract Quantum chemical calculations have been performed to study the complex of MCN‐LiCN‐XCCH (M = H, Li, and Na; X = Cl, Br, and I). The aim is to study the cooperative effect between halogen bond and lithium bond. The alkali metal has an enhancing effect on the lithium bond, making it incre