Stabilities and interactions of CuRnX and XCuRn (X = F – I): ab initio calculations

ABSTRACT

Theoretical investigations on the CuRnX and XCuRn (X = F – I) series have been performed at the CCSD(T) theoretical level. Analyses on dissociation energy and frontier orbital show a decreased trend of stabilities down the periodic table. NBO analyses show the existence of σ_Cu-Rn and σ_Cu-X bonding orbital resulted from the overlap between Cu spd hybrid and Rn/X sp hybrid. The Cu–Rn, Cu–X and Rn–X interactions characterised by negative energy density values, positive Laplacian values and small electron densities at bond critical point (BCP) can be described as interactions of moderate strength with partial covalence. Analyses on electron localisation functions, electron density deformations, BCP properties (−G/V and G/ρ) and natural resonance theory demonstrate an increased covalence down the periodic table.

KEYWORDS:

• Structure and stability
• covalence
• NBO
• NRT
• AIM

Acknowledgments

Supports from Natural Science Foundation of China (No. U1404210) and Innovative Research Team (in Science and Technology) in University of Henan Province (No. 13IRTSTHN017) are gratefully acknowledged.

Disclosure statement

No potential conflict of interest was reported by the author.

Additional information

Funding

National Natural Science Foundation of China [grant number U1404210]; Innovative Research Team (in Science and Technology) in University of Henan Province [grant number 13IRTSTHN017].