Advertisement
Advertise here Publish your press releases here Sponsor BioPortfolio
Follow us on Twitter Sign up for daily news and research emails Contributors wanted

QTAIM Characteristics of Halogen Bond and Related Interactions.

05:20 EDT 23rd April 2014 | BioPortfolio

Summary of "QTAIM Characteristics of Halogen Bond and Related Interactions."

Different types of noncovalent interactions such as, for example, halogen bond, hydrogen bond, and dihalogen bond are analyzed. The analysis is based on ab initio calculations which were performed on complexes of the F(3)CCl molecule. This choice is connected with the features of the Cl atom which may act as the Lewis acid and also as the Lewis base center. Such a dual role is a consequence of the existence of negative and positive regions of the electrostatic potential of the Cl center. Hence, the F(3)CCl molecule forms complexes linked by various interactions. The formation of the complexes leads to the electron charge redistribution which is reflected in the quantum theory of atoms in molecules (QTAIM) characteristics. Numerous correlations and tendencies were found here between QTAIM, geometrical and energetic parameters. It was found that the mechanism of the formation of complexes linked through various interactions is generally the same as that known for the hydrogen bond formation. The dependencies and QTAIM characteristics considered here are in agreement with Bent's rule.

Affiliation

Faculty of Chemistry, University of the Basque Country UPV/EHU , and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain, and IKERBASQUE , Basque Foundation for Science, 48011 Bilbao, Euskadi, Spain.

Journal Details

This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215
Pages:

Links

PubMed Articles [14377 Associated PubMed Articles listed on BioPortfolio]

CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions.

In the present study, strength and characteristic of halogen bond interactions between CNXeY and NCZ molecules are investigated, where Y = Cl, Br and Z = H, CN, F, OH, CH3, OCH3, NH2. MP2/aug-...

Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes.

X-ray crystallographic and computational studies are reported for a series of boranthrenes, substituted with halogen atoms. The role of competitive hydrogen (O-H...O, O-H...F, C-H...O) and halogen (Cl...

Anion Transport with Halogen Bonds.

This review covers the application of halogen bonds to transport anions across lipid bilayer membranes. The introduction provides a brief description of biological and synthetic transport systems. Emp...

Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals.

Halogen bonding is emerging as a powerful non-covalent interaction in the context of supramolecular photoresponsive materials design, particularly due to its high directionality. In order to obtain fu...

Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides.

The interactions between the H atom of borazine and hydrogen halide (HX, X = F, Cl, Br, and I) have been studied systematically. Four structures (a, b, c, and d) have been observed. The cyclic structu...

Clinical Trials [1685 Associated Clinical Trials listed on BioPortfolio]

Validation of Brief Objective Neurobehavioral Detectors (BOND) in Mild TBI

The Veterans Health Administration (VHA) has stated the need for a brief screening instrument that can assist with the triage of the enormous number of returning OEF/OIF veterans with conc...

Clinical Evaluation of Three Dental Adhesive Systems in Class V Restorations

The purpose of this study is to compare the clinical performance of three dental adhesive systems used to bond Class V cavity fillings in adult teeth.

Efficacy of Brooke Bond Black Tea Extract on Flow Mediated Dilation in Indian Males

This study examines the effect of 1800 mg/day standardized Brooke Bond black tea extract, equivalent to 400 mg flavonoids, on Flow Mediated Dilation in healthy Indian males.

Assessment of Interactions Between Methamphetamine and Aripiprazole - 1

The purpose of this study is to assess the interactions between intravenous methamphetamine and aripiprazole.

Assessment of Potential Interactions Between Methamphetamine and Bupropion - 1

The purpose of this study is to assess potential interactions between intravenous (IV) methamphetamine and oral bupropion.

Medical and Biotech [MESH] Definitions

Those characteristics that distinguish one SEX from the other. The primary sex characteristics are the OVARIES and TESTES and their related hormones. Secondary sex characteristics are those which are masculine or feminine but not directly related to reproduction.

The interactions between individuals of different generations. These interactions include communication, caring, accountability, loyalty, and even conflict between related or non-related individuals.

Screening techniques first developed in yeast to identify genes encoding interacting proteins. Variations are used to evaluate interplay between proteins and other molecules. Two-hybrid techniques refer to analysis for protein-protein interactions, one-hybrid for DNA-protein interactions, three-hybrid interactions for RNA-protein interactions or ligand-based interactions. Reverse n-hybrid techniques refer to analysis for mutations or other small molecules that dissociate known interactions.

The study of the characteristics, behavior, and internal structures of the atomic nucleus and its interactions with other nuclei. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)

The interactions of particles responsible for their scattering and transformations (decays and reactions). Because of interactions, an isolated particle may decay into other particles. Two particles passing near each other may transform, perhaps into the same particles but with changed momenta (elastic scattering) or into other particles (inelastic scattering). Interactions fall into three groups: strong, electromagnetic, and weak. (From McGraw-Hill Encyclopedia of Science & Technology, 7th ed)

Search BioPortfolio: