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AuRnX and XAuRn (X=F ‐ I and OH)
Author(s) -
Li Xinying
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201700600
Subject(s) - atomic orbital , covalent bond , halogen , dissociation (chemistry) , electron localization function , electron density , chemistry , molecular orbital , bond dissociation energy , halogen bond , electron , crystallography , atomic physics , chemical bond , computational chemistry , molecular physics , physics , molecule , quantum mechanics , alkyl , organic chemistry
Systematic theoretical investigations on the AuRnX and XAuRn (X=F‐I and OH) have been performed at B3LYP, MP2 and CCSD(T) theoretical levels. The linear structures, stretching frequencies and IR intensities were predicted. Analyses on dissociation energies and frontier orbitals show a decreased trend of stability down the periodic table for halogens. Natural bond orbital analyses show the σ Au‐Rn and σ Au‐X bonding occured between Au spd hybrids and Rn/X sp hybrids. The Au−Rn,Au−X and Rn−X interactions, characterized by negative energy densities and positive Laplacian values together with relative small electron densities at BCPs, can be described as interactions of moderate strength with partial covalence. Analyses on electron localization functions, electron density deformations and bonding orbital coefficients found an increased covalence trend down the periodic table for halogens.