1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Ab initio study of the organic xenon insertion compound into ethylene and ethane
Rent:
Rent this article for
USD
10.1063/1.4795007
/content/aip/journal/jcp/138/11/10.1063/1.4795007
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/11/10.1063/1.4795007

Figures

Image of FIG. 1.
FIG. 1.

Equilibrium geometry of HXeC2H5, HXeC2H3, and HXeCCH at the MP2(full)/LJ18/6-311++G(2d,2p) level. The bond lengths and angles are in angstroms and degrees, respectively.

Image of FIG. 2.
FIG. 2.

Dissociation reaction pathways of HXeC2H3 at the MP2(full)/LJ18/6-311++G(2d,2p) level.

Image of FIG. 3.
FIG. 3.

Dissociation reaction pathways of HXeC2H5 at the MP2(full)/LJ18/6-311++G(2d,2p) level.

Image of FIG. 4.
FIG. 4.

Dissociation reaction pathways of HXeCCH at the MP2(full)/LJ18/6-311++G(2d,2p) level.

Image of FIG. 5.
FIG. 5.

(a) Molecular orbitals of HXeC2H5 (HOMO and HOMO-5) and (b) the molecular orbitals interactions between the LP(Xe) and π*(C–C) of HXeC2H3 (HOMO-3 and LUMO-12), and (c) HXeCCH (HOMO-3 and LUMO-12, HOMO-4, and LUMO-11).

Tables

Generic image for table
Table I.

Primary frequencies (cm−1) and intensities (km mol−1) of the H–Xe and Xe–C stretching modes for HXeC2H5, HXeC2H3, and HXeCCH.

Generic image for table
Table II.

Calculated NBO charges (Q) of HXeC2H5, HXeC2H3, and HXeCCH at the HF/LJ18/6-311++G(2d,2p) level.

Generic image for table
Table III.

Orbital occupancy and hybrid composition of the Xe–C bond for HXeC2H5, HXeC2H3, and HXeCCH at the HF/LJ18/6-311++G(2d,2p) level.

Generic image for table
Table IV.

NBO-calculated stabilization energies (E2, kcal/mol).

Loading

Article metrics loading...

/content/aip/journal/jcp/138/11/10.1063/1.4795007
2013-03-18
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio study of the organic xenon insertion compound into ethylene and ethane
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/11/10.1063/1.4795007
10.1063/1.4795007
SEARCH_EXPAND_ITEM