DOI

A typical halogen bond (HaB) donor, 1,4-dibromo-2,3,5,6-tetrafluorobenzene (FBB), was cocrystallized with the isocyanide CNMes and the cyanide NCMes to give two isostructural cocrystals, (CNMes)·FBB and (NCMes)·FBB. Their solid-state architecture exhibits a close similarity between the isocyanide and cyanide groups in their HaB-accepting role. This similarity and particular bonding features of the HaBs were additionally verified by theoretical calculations (molecular electrostatic potential analysis, electron density/electrostatic potential profiles, atoms-in-molecules charge analysis, and calculations of pKa values and binding energies). Remarkably, both cocrystals form unusual heterohexamers where one Br atom of FBB simultaneously forms four contacts with two C (or N) and two Br atoms of neighboring molecules. On the basis of the geometric parameters and the theoretical data, these contacts can be defined as five-center tetrafurcated μ4-Br···(C, Br, C, Br) and μ4-Br···(N, Br, N, Br) HaBs; this is the first observation of the tetrafurcated HaB involving four disunited HaB acceptors.
Язык оригиналаанглийский
Страницы (с-по)6079-6087
Число страниц9
ЖурналCrystal Growth and Design
Том22
Номер выпуска10
Дата раннего онлайн-доступа30 авг 2022
DOI
СостояниеОпубликовано - 5 окт 2022

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  • Химия (все)
  • Материаловедение (все)
  • Физика конденсатов

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