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Noncovalent interactions in dimers and trimers of SO3 and CO

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Abstract

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 π*(SO) antibond via the π-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···C chalcogen bond in the SO3:CO dimer.

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Acknowledgments

This work has been supported by the CTQ2012–35513–C02–02 (MINECO) project. LMA thanks the MICINN for a PhD grant (No. BES–2010–031225). Computer, storage and other resources from the CTI (CSIC) and from the Division of Research Computing in the Office of Research and Graduate Studies at Utah State University are gratefully acknowledged.

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Authors and Affiliations

  1. Instituto de Química Médica, CSIC, Juan de la Cierva, 3, 28006, Madrid, Spain

    Luis Miguel Azofra & Ibon Alkorta

  2. Department of Chemistry and Biochemistry, Utah State University, Logan, UT, 84322-0300, USA

    Steve Scheiner

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  1. Luis Miguel Azofra
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  2. Ibon Alkorta
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  3. Steve Scheiner
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Correspondence to Luis Miguel Azofra.

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Published as part of the special collection of articles derived from the 9th Congress on Electronic Structure: Principles and Applications (ESPA 2014).

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Azofra, L.M., Alkorta, I. & Scheiner, S. Noncovalent interactions in dimers and trimers of SO3 and CO. Theor Chem Acc 133, 1586 (2014). https://doi.org/10.1007/s00214-014-1586-2

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