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Literature DB >> 17298041

Insights into the strength and origin of halogen bonding: the halobenzene-formaldehyde dimer.

Abstract

The observation of short halogen-carbonyl oxygen interactions in protein-ligand complexes has spurred us to use computational tools to better understand the strength of halogen bonding interactions. In this study we have produced potential energy curves for the halogen bonding interactions of several halobenzene-formaldehyde complexes. It was found that, for most halogen substituents, a halobenzene and formaldehyde form stable halogen bonded complexes with interaction energies that increase as the size of the halogen substituent increases.

Entities: Chemical

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Year: 2007 PMID： 17298041 DOI： 10.1021/jp066745u

Source DB: PubMed Journal: J Phys Chem A ISSN： 1089-5639 Impact factor: 2.781

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Cited

18 in total

1. Molecular mechanical perspective on halogen bonding.

Authors: Mahmoud A A Ibrahim
Journal: J Mol Model Date: 2012-05-30 Impact factor: 1.810

2. 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

3. Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H 3N∙∙∙XCN∙∙∙SO2 complexes (X = F, Cl, Br and I).

Authors: Mehdi D Esrafili; Mahshad Vakili
Journal: J Mol Model Date: 2014-05-27 Impact factor: 1.810

4. Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I).

Authors: Mehdi D Esrafili; Fariba Mohammdain-Sabet; Parvin Esmailpour
Journal: J Mol Model Date: 2013-09-08 Impact factor: 1.810

5. A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide.

Authors: Shuang Zhao; XinZhe Tian; YunLai Ren; JianJi Wang; JunNa Liu; YunLi Ren
Journal: J Mol Model Date: 2016-08-01 Impact factor: 1.810

10. Insight into the structures of [M(C(5)H(4)I)(CO)(3)] and [M(2)(C(12)H(8))(CO)(6)] (M = Mn and Re) containing strong I...O and pi(CO)-pi(CO) interactions.

Authors: Alexander S Romanov; Joseph M Mulroy; Mikhail Yu Antipin; Tatiana V Timofeeva
Journal: Acta Crystallogr C Date: 2009-10-17 Impact factor: 1.172

Insights into the strength and origin of halogen bonding: the halobenzene-formaldehyde dimer.

1. Molecular mechanical perspective on halogen bonding.

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

3. Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H 3N∙∙∙XCN∙∙∙SO2 complexes (X = F, Cl, Br and I).

4. Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I).

5. A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide.

6. Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation.

7. Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective.

8. rac-1-(Furan-2-ylmeth-yl)-N-nitro-5-(oxolan-2-ylmeth-yl)-1,3,5-triazinan-2-imine.

Review 9. A medicinal chemist's guide to molecular interactions.

10. Insight into the structures of [M(C(5)H(4)I)(CO)(3)] and [M(2)(C(12)H(8))(CO)(6)] (M = Mn and Re) containing strong I...O and pi(CO)-pi(CO) interactions.