Abstract:
:Several noble-gas-containing molecules XNgY were observed experimentally. However, the bonding in such systems is still not understood. Using natural bond orbital and natural resonance theory (NBO/NRT) methods, the present work investigated bonding of the title molecules. The results show that each of the studied XNgY molecules should be better described as a resonance hybrid of ω-bonding and [Formula: see text]-type long-bonding structures: X:- Ng+ - Y, X - Ng+: Y-, and X^Y. The ω-bonding and long-bonding make competing contributions to the composite resonance hybrid due to the accurately preserved bond order conservation principle. We find that the resonance bonding is highly tunable for these noble-gas-containing molecules due to its dependence on the nature of the halogen X or the central noble-gas atoms Ng. When the molecule XNgY consists of a relatively lighter Ng atom, a relatively low-electronegative X atom, and the CN fragment rather than NC, the long-bonding structure X^Y tends to be highlighted. In contrast, the heavy Ng atom and high-electronegative X atom will enhance the ω-bonding structure. Overall, the present work provides electronic principles and chemical insights that help understand the bonding in these XNgY species.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Song J,Su Y,Jia Y,Chen L,Zhang Gdoi
10.1007/s00894-018-3665-0subject
Has Abstractpub_date
2018-05-07 00:00:00pages
129issue
6eissn
1610-2940issn
0948-5023pii
10.1007/s00894-018-3665-0journal_volume
24pub_type
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