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Prediction and characterization of the BeXY (X, Y = H, F, Cl, OH)–C6H6 complexes: Multicomponent nonbonded interactions

✍ Scribed by Qiang Zhao; Dacheng Feng; Youmin Sun; Jingcheng Hao

Book ID
104016768
Publisher
Elsevier
Year
2011
Tongue
English
Weight
461 KB
Volume
964
Category
Article
ISSN
2210-271X

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✦ Synopsis

Ten complexes between BeXY (X, Y = H, F, Cl, OH) and benzene have been optimized at the MP2/6-311 + G(3df, 2p) level. Our calculation indicates that there exist multicomponent nonbonded interactions. Analyses of the electron densities verify that the main stabilizing factor are BeÁÁÁp interactions. NBO analysis reveals that the charge transfer was mainly from the r and p electrons of benzene to the antibonding lone pairs orbital of Be. Energy decomposition analysis confirms that the orbital interaction is more contributed than the electrostatic interaction in most of the complexes.

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