Literature DB >> 23677285

On the directionality of halogen bonding.

Stefan M Huber1, Joseph D Scanlon, Elisa Jimenez-Izal, Jesus M Ugalde, Ivan Infante.   

Abstract

The origin of the high directionality of halogen bonding was investigated quantum chemically by a detailed comparison of typical adducts in two different orientations: linear (most stable) and perpendicular. Energy decomposition analyses revealed that the synergy between charge-transfer interactions and Pauli repulsion are the driving forces for the directionality, while electrostatic contributions are more favourable in the less-stable, perpendicular orientation.

Entities:  

Year:  2013        PMID： 23677285     DOI： 10.1039/c3cp50892g

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN： 1463-9076            Impact factor:   3.676


  7 in total

1.  Noncovalent Halogen Bonding as a Mechanism for Gas-Phase Clustering.

Authors:  Christina Wegeberg; William A Donald; Christine J McKenzie
Journal:  J Am Soc Mass Spectrom       Date:  2017-07-17       Impact factor: 3.109

2.  Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design.

Authors:  Enrico Margiotta; Stephanie C C van der Lubbe; Lucas de Azevedo Santos; Gabor Paragi; Stefano Moro; F Matthias Bickelhaupt; Célia Fonseca Guerra
Journal:  J Chem Inf Model       Date:  2020-02-13       Impact factor: 4.956

3.  Crystal Engineering with Multipoint Halogen Bonding: Double Two-Point Donors and Acceptors at Work.

Authors:  David Bulfield; Elric Engelage; Lucas Mancheski; Julian Stoesser; Stefan M Huber
Journal:  Chemistry       Date:  2020-02-03       Impact factor: 5.236

Review 4.  Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest.

Authors:  Lucas de Azevedo Santos; Ingrid G Prandi; Teodorico C Ramalho
Journal:  Front Chem       Date:  2019-12-13       Impact factor: 5.221

Review 5.  The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond: The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor.

Authors:  Pradeep R Varadwaj; Arpita Varadwaj; Helder M Marques; Koichi Yamashita
Journal:  Molecules       Date:  2022-02-23       Impact factor: 4.411

6.  Revisiting the covalent nature of halogen bonding: a polarized three-center four-electron bond.

Authors:  Dan Li; Tao Xia; Wanwan Feng; Longjiu Cheng
Journal:  RSC Adv       Date:  2021-10-06       Impact factor: 4.036

7.  Halogen-bonding-induced diverse aggregation of 4,5-diiodo-1,2,3-triazolium salts with different anions.

Authors:  Xingyu Xu; Shiqing Huang; Zengyu Zhang; Lei Cao; Xiaoyu Yan
Journal:  Beilstein J Org Chem       Date:  2020-01-13       Impact factor: 2.883
  7 in total

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