Novel non-spherical deltahedra in tritungstaboranes related to the experimentally known Cp*3W3(H)B8H8

Author:

Attia Amr A. A.12345,Lupan Alexandru12345,Bruce King R.6789ORCID

Affiliation:

1. Department of Chemistry

2. Faculty of Chemistry and Chemical Engineering

3. Babeş-Bolyai University

4. Cluj-Napoca

5. Romania

6. Department of Chemistry and Center for Computational Quantum Chemistry

7. University of Georgia

8. Athens

9. USA

Abstract

Low-energy Cp3W3(H)Bn−3Hn−3 (Cp = η5-C5H5; n = 5 to 12) structures have central W3Bn−3 deltahedra with superimposed bonded W3 triangles. Five lowest-energy Cp3W3(H)B8H8 structures all have the same central W3B8 deltahedron as found in the experimental Cp*3W3(H)B8H8 (Cp* = η5-Me5C5) structure.

Funder

European Regional Development Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

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