Exploring the (Very Flat) Potential Energy Landscape of R-Br[pi] Interactions with Accurate CCSD(T) and SAPT Techniques

Halogen bonds involving an aromatic moiety as an acceptor, otherwise known as R-Xπ interactions, have increasingly been recognized as being important in materials and in protein-ligand complexes. These types of interactions have been the subject of many recent investigations, but little is known abo...

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Published inChemistry : a European journal Vol. 22; no. 49; p. 17690
Main Authors Riley, Kevin E, Vazquez, Mariela, Umemura, Cole, Miller, Christopher, Tran, Khanh-An
Format Journal Article
LanguageEnglish
Published Weinheim Wiley Subscription Services, Inc 05.12.2016
Subjects
Benzene
Chemistry
Hydrocarbons
Investigations
Potential energy
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Summary:Halogen bonds involving an aromatic moiety as an acceptor, otherwise known as R-Xπ interactions, have increasingly been recognized as being important in materials and in protein-ligand complexes. These types of interactions have been the subject of many recent investigations, but little is known about the ways in which the strengths of R-Xπ interactions vary as a function of the relative geometries of the interacting pairs. Here we use the accurate CCSD(T) and SAPT2+3[delta]MP2 methods to investigate the potential energy landscapes for systems of HBr, HCCBr, and NCBr complexed with benzene. It is found that only the separation between the complexed molecules have a strong effect on interaction strength while other geometric parameters, such as tilting and shifting R-Brπ donor relative to the benzene plane, affect these interactions only mildly. Importantly, it is found that the C6v (T-shaped) configuration is not the global minimum for any of the dimers investigated.
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ISSN:0947-6539
1521-3765
DOI:10.1002/chem.201603674