Theoretical prediction of stable noble-gas anions XeNO(2)(-) and XeNO(3)(-) with very short xenon-nitrogen bond lengths.
We have predicted a new type of noble-gas anions, XeNO(2)(-) and XeNO(3)(-) with very short Xe-N bond lengths ( approximately 1.8 A), using high-level electronic structure theory with extended atomic basis sets. The chemical bonding between xenon and nitrogen atoms could formally be assigned as triple bonds. The best estimates of the atomization energies of the two anions were found to be 50 and 101 kcal/mol, respectively, and the lowest unimolecular dissociation barriers were estimated to be approximately 42 kcal/mol. These anions were predicted to be kinetically stable at low temperature. The possible neutral "salts" formed between the lithium cation and these two anions were also discussed.
Sun
Yi-Lun
YL
Department of Chemistry and Biochemistry, National Chung Cheng University Chia-Yi, Taiwan 621.
Hong
Jie-Ting
JT
Hu
Wei-Ping
WP