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Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 2. Application to Clustering of Chemical Databases

✍ Scribed by LuqueRuiz, I.; CerruelaGarcia, G.; Gomez-Nieto, M.A.


Book ID
127200439
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
506 KB
Volume
44
Category
Article
ISSN
0095-2338

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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~: Nο£½Nο£ΏCuX (C~∞v~), N~2~ο£ΏC