4 years ago

Ph(R)IF⋯HF (R=Me, Et, iPr, tBu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF

Ph(R)IF⋯HF (R=Me, Et, iPr, tBu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF
For the first time, the intermolecular hydrogen bonding interactions between polyvalent iodine compounds and hydrogen fluoride (HF) have been studied using M06-2X/SDD-6-311++G(d, p) method. The computational results show that, compared with iodine(I) compound IF, both the iodine(III) compound Ph(Et)IF and the iodine(V) compound Ph(Et)3IF have strong hydrogen bonding interactions with HF and the binding energies are about -21.00kcal/mol. Geometry analysis, natural bond orbital (NBO) analysis, energy decomposition analysis, electrostatic potential (ESP) analysis on molecular vdW surface and topological analysis for the bond critical points (BCPs) suggest that these strong interactions are not only electrostatic but also highly covalent in nature. In addition, our computational studies indicate that owing to the lower electronegativity of Cl and Br atoms relative to that of F atom, the compounds Ph(Et)ICl and Ph(Et)IBr have much weaker hydrogen bonding interactions with HF than Ph(Et)IF. Moreover, the electronic effects of substituents at the iodine center of the hypervalent iodine (III) compounds on the strength of the hydrogen bonds have also been studied and the results show that the alkyl groups such as methyl, ethyl, isopropyl and tert-butyl groups can enhance the hydrogen bonding interaction obviously relative to other types of substituents. And the hydrogen bond in complex Ph(iPr)IF⋯HF is very strong with binding energy of −22.44kcal/mol.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17303808

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.