A MO-CI study on the π-coordinated interaction between palladium atom and acetylene

I. Garcia-Cuesta Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Valencia, Dtor. Moliner 50, Burjasot, 46100, Valencia, Spain

J. Miralles-Sabater Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Valencia, Dtor. Moliner 50, Burjasot, 46100, Valencia, Spain

A.M. Sánchez-de-Merás Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Valencia, Dtor. Moliner 50, Burjasot, 46100, Valencia, Spain

M. Merchán Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Valencia, Dtor. Moliner 50, Burjasot, 46100, Valencia, Spain

I. Nebot-Gil Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Valencia, Dtor. Moliner 50, Burjasot, 46100, Valencia, Spain

Abstract

The π-coordinated interaction of the palladium atom with acetylene has been studied using a double-zeta basis set, and also with the inclusion of polarization functions. CAS-CI and selected CI wave functions perturbed to second-order in energy are used to take into account electronic correlation effects. The results give further support to the view that a weakly bonded π complex is actually present in the Pd/C₂H₂ system.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

A MO-CI study on the π-coordinated interaction between palladium atom and acetylene

Information for

Open access

Opportunities

Help and information

Your download is now in progress and you may close this window

Login or register to access this feature

A MO-CI study on the π-coordinated interaction between palladium atom and acetylene

Abstract

Reprints and Corporate Permissions

Academic Permissions

Related research

To cite this article:

Download citation

Information for

Open access

Opportunities

Help and information

Keep up to date