Intramolecular fixation of t-butyl groups in thiolactim ethers influencing molecular conformation and the packing behavior

Diversity of mutual orientations of Y-S and I-X and covalent bonds in molecular crystals complicate categorizing noncovalent chalcogen and halogen bonds. Here, the different types of SÁ Á ÁI interactions with short interatomic distances are analysed. The selection of SÁ Á ÁI interactions for the categorization of the chalcogen and halogen bonds has been made using angles that determine the mutual orientation of electron lone pairs and -holes interacted S and I atoms. In complicated cases of noncovalent interactions with 'hole-to-hole' of S and I orientations, distinguishing the chalcogen and halogen bonds is only possible if the atom is uniquely determined, which also provides the electrophilic site. The electronic criterion for chalcogen/halogen bonds categorizing that is based on analysis of dispositions of electron density and electrostatic potential minima along the interatomic lines has been suggested and its effectiveness has been demonstrated.

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Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals

Барташевич

Mukhitdinova

Yushina

et al. 2019

Acta Crystallogr B Struct Sci Cryst Eng Mater

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Intramolecular fixation of t-butyl groups in thiolactim ethers influencing molecular conformation and the packing behavior

Cited by 1 publication

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Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals

Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals

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