Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1123, Issue -, Pages 35-40Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2017.10.018
Keywords
Xenon; Multiple bonds; Noble gas compound
Categories
Funding
- National Natural Science Foundation of China (NSFC) [20903029]
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The noble gas compound containing a double bond of xenon and transition metal atoms (i.e. F2XeWF2) is predicted by using quantum-chemical calculations. At the MP2 level of theory, the predicted Xe-W bond length of 2.45 angstrom is comparable to the corresponding standard double bond length of 2.55 angstrom (i.e. the sum of double bond radii of Xe and W atoms). Natural bond orbital analysis indicates that the Xe W double bond consists of a sigma-bond and a pi-bond, which is also supported by Atoms in Molecules (AIM) analysis. (C) 2017 Elsevier B.V. All rights reserved.
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