Abstract
MP2/aug-cc-pVTZ calculations were performed on hydrides, fluorides, and chlorides of 1,8-bis(dichloroboryl)naphthalene and 1,2-bis(dichloroboryl)benzene. The theoretical analysis of BHB−, BFB−, and BClB− arrangements occurring in these complexes and classified as bifurcated triel bonds was partly based on decomposition of the energy of interaction. The latter was carried out for structures optimized using the DFT method. The complexes analyzed were characterized by a partly covalent character of the links to the hydride and halide anions; these anions strongly influenced the geometry of the complexes. The boron centers’ links for the neutral 1,8-bis(dichloroboryl)naphthalene and 1,2-bis(dichloroboryl)benzene molecules were characterized by approximately trigonal and planar configurations, while for anionic complexes, tetrahedral configurations were observed. The crystal structures of compounds related to species calculated here were found in the Cambridge Structural Database (CSD).
Highlights
The role of hydrogen bonds in the arrangement of molecules in crystal structures is very well known, and there are numerous early and recent studies describing this kind of interaction [1,2,3]. other interactions are crucial in crystal engineering, and the number of studies related to these interactions has significantly increased recently [4,5,6]
BHB−, BFB−, and BClB− arrangements occurring in these complexes and classified as bifurcated triel bonds was partly based on decomposition of the energy of interaction
Other interactions are crucial in crystal engineering, and the number of studies related to these interactions has significantly increased recently [4,5,6]. The names these interactions are related for the most part to whole groups of periodic systems or to single elements. Such names are usually related to the element or to the group of elements that plays the role of the Lewis acid center [7,8]
Summary
Other interactions are crucial in crystal engineering, and the number of studies related to these interactions has significantly increased recently [4,5,6] The names these interactions are related for the most part to whole groups of periodic systems (for example, tetrel bonds or halogen bonds) or to single elements (hydrogen bonds, lithium bonds, carbon bonds, and others). Such names are usually related to the element or to the group of elements that plays the role of the Lewis acid center [7,8]. Triel bonds with a σ-hole triel area acting as the Lewis acid site have been considered, and it seems that such interactions may occur
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