Noncovalent interactions in dimers and trimers of SO3 and CO

被引：61

作者：

Miguel Azofra, Luis ^{[1
]}

Alkorta, Ibon ^{[1
]}

Scheiner, Steve ^{[2
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

[2] Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2014年 / 133卷 / 12期

关键词：

Chalcogen bonds; S center dot center dot center dot C bonds; S center dot center dot center dot O bonds; pi-Hole; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; AB-INITIO; THEORETICAL INVESTIGATIONS; PNICOGEN BONDS; CHALCOGEN; COMPLEXES; HALOGEN; OXYGEN; ATOMS;

D O I：

10.1007/s00214-014-1586-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The SO3:CO heterodimer has been found by ab initio calculations to form a complex in which the C lone pair of CO interacts with the pi*(SO) antibond via the pi-hole lying directly above the S atom of SO3. The binding energy of this complex is 4.3 kcal/mol, with Coulombic attraction as its main component. There is also a secondary minimum, with half that strength, wherein the CO molecule is rotated so that it is its O atom that interacts with SO3. The most stable SO3:(CO)(2) heterotrimer has the two CO molecules approaching the S atom from above and below the SO3 plane with the C atoms of the CO interacting with the S of the SO3. A strong chalcogen bond between SO3 molecules is the dominant feature of the (SO3)(2):CO trimer, supplemented by a S center dot center dot center dot C chalcogen bond in the SO3:CO dimer.

引用

页数：8

共 69 条

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