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Prediction and characterization of HCCH⋅⋅⋅AuX (X = OH, F, Cl, Br, CH3, CCH, CN, and NC) complexes: A π Au-bond
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10.1063/1.3626142
/content/aip/journal/jcp/135/7/10.1063/1.3626142
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/7/10.1063/1.3626142

Figures

Image of FIG. 1.
FIG. 1.

Optimized structures of HCCH⋅⋅⋅AuX (X = OH, F, Cl, Br, CH3, CCH, CN, and NC) and H2CCH2⋅⋅⋅AuF complexes at the MP2 level.

Image of FIG. 2.
FIG. 2.

Relationship of the interaction energy with the binding distance in HCCH⋅⋅⋅AuX complex.

Image of FIG. 3.
FIG. 3.

(a)–(f) Schematic diagrams of some important orbital interactions.

Tables

Generic image for table
Table I.

Binding distance (R , Å), bond angle (∠HCC, degree), bond lengths (r, Å), and their changes (Δr, Å) in the complexes at the MP2 level.

Generic image for table
Table II.

Interaction energies (ΔE, kJ/mol) corrected with BSSE and deformation energy (DE, kJ/mol) in the complexes at the MP2 level.

Generic image for table
Table III.

Stretch frequency (v, cm−1) and its shift (Δv, cm−1), and intensity of stretch vibration (I, km/mol) in the complexes (C) and monomers (M) at the MP2 Level.

Generic image for table
Table IV.

Second-order perturbation stabilization energy (E, kcal/mol), differences between NBO electron density in the complexes and the isolated ethylene, π bonding (Δπ C–C) and π anti-bonding orbitals (Δπ*C–C), and hybridization of C (sp n ).

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/content/aip/journal/jcp/135/7/10.1063/1.3626142
2011-08-18
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Prediction and characterization of HCCH⋅⋅⋅AuX (X = OH, F, Cl, Br, CH3, CCH, CN, and NC) complexes: A π Au-bond
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/7/10.1063/1.3626142
10.1063/1.3626142
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