期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 118, 期 21, 页码 3835-3845出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp501932g
关键词
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资金
- MICINN [BES-2010-031225]
- MINECO [CTQ2012-35513-C02-02]
- [NSF-CHE-1026826]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1026826] Funding Source: National Science Foundation
The SO2 molecule is paired with a number of carbonyl-containing molecules, and the properties of the resulting complexes are calculated by high-level ab initio theory. The global minimum of each pair is held together primarily by a S center dot center dot center dot O chalcogen bond wherein the lone pairs of the carbonyl 0 transfer charge to the pi* antibonding SO orbital, supplemented by smaller contributions from weak CH center dot center dot center dot O H-bonds. The binding energies vary between 4.2 and 8.6 kcal/mol, competitive with even some of the stronger noncovalent forces such as H-bonds and halogen bonds. The geometrical arrangement places the carbonyl 0 atom above the plane of the SO, molecule, consistent with the disposition of the molecular electrostatic potentials of the two monomers. This S center dot center dot center dot O bond differs from the more commonly observed chalcogen bond in both geometry and origin. Substituents exert their influence via inductive effects that change the availability of the carbonyl O lone pairs as well as the intensity of the negative electrostatic potential surrounding this atom.
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