&lt;b&gt;Arthur Bispo do Rosário, O rei! (1995)&lt;/b&gt;&lt;br /&gt;[Fausto Antônio]

Antônio, Fausto

doi:10.9771/r.v0i29.25481

Cited by 1 publication

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“…However, some aspects of halogen bonds are not yet fully explored. Whereas competition with other inter‐ or intramolecular interactions, such as hydrogen and chalcogen bonds and CH•••π and lone‐pair•••π interactions, has been the subject of numerous studies, in the current study we focus on an aromatic system with no functional groups besides the halogen (halobenzene; see below). Systematic studies on varying halogen‐bonded systems may help to increase our knowledge of this fascinating type of non‐covalent interaction.…”

Section: Introductionmentioning

confidence: 99%

Halogen bonding in mono‐ and dihydrated halobenzene

Hogan

Mourik

2018

J Comput Chem

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Density functional theory calculations were performed on halogen‐bonded and hydrogen‐bonded systems consisting of a halobenzene (XPh; X = F, Cl, Br, I, and At) and one or two water molecules, using the M06‐2X density functional with the 6‐31+G(d) (for C, H, F, Cl, and Br) and aug‐cc‐pVDZ‐PP (for I, At) basis sets. The counterpoise procedure was performed to counteract the effect of basis set superposition error. The results show halogen bonds form in the XPh‐H2O system when X > Cl. There is a trend toward stronger halogen bonding as the halogen group is descended, as assessed by interaction energy and X•••Ow internuclear separation (where Ow is the water oxygen). For all XPh‐H2O systems hydrogen‐bonded systems exist, containing a combination of CH•••Ow and OwHw•••X hydrogen bonds. For all systems except X = At the X•••Hw hydrogen‐bonding interaction is stronger than the X•••Ow halogen bond. In the XPh‐(H2O)2 system halogen bonds form only for X > Br. The two water molecules prefer to form a water dimer, either located around the CH bond (for X = Br, At, and I) or located above the benzene ring (for all halogens). Thus, even in the absence of competing strong interactions, halogen bonds may not form for the lighter halogens due to (1) competition from cooperative weak interactions such as CH•••O and OH•••X hydrogen bonds, or (2) if the formation of the halogen bond would preclude the formation of a water dimer. © 2018 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 99%