THEORETICAL INVESTIGATION OF HALOGEN BONDING FROM AIM POINT OF VIEW

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Nowroozi Alireza; Delarami Arab Mohadeseh; Shahraki Malihe

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Seminar: IRANIAN CHEMISTRY CONGRESS
Year:2014 | Issue:17

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Title

THEORETICAL INVESTIGATION OF HALOGEN BONDING FROM AIM POINT OF VIEW

Author(s)

Nowroozi Alireza | Delarami Arab Mohadeseh | Shahraki Malihe | Issue Writer Certificate

Keywords

HALOGEN BOND

ELECTRON DENSITY

AIM

Abstract

BACKGROUND: HALOGEN BOND PLAYS A CRUCIAL ROLE IN THE FIELD OF MOLECULAR RECOGNITION, CRYSTAL ENGINEERING AND BIOLOGICAL SYSTEMS. THE ENERGY OF HALOGEN BOND (XB) IS AN IMPORTANT SUBJECT IN CHEMISTRY AND BIOCHEMISTRY [1], WHICH CAN BE CALCULATED BY THE SUPRA-MOLECULAR METHOD. THE THEORY OF ATOMS IN MOLECULES (AIM) HAS OFFERED A VALUABLE TOOL TO UNDERSTAND THE CONCEPT OF CHEMICAL BOND AND ITS STRENGTH IN TERM OF ELECTRON DENSITY. IN THE PRESENT WORK, THE FORMATION OF HALOGEN BOND BETWEEN ALKYLHALIDE AND NITROGEN ATOM IN AMMONIA HAVE BEEN STUDIED.METHODS: THE MOLECULAR STRUCTURES OF ALL COMPLEXES AND MONOMERS HAVE BEEN OPTIMIZEDAT THE MP2/6- 311++G (D, P) LEVEL OF THEORY AND THEIR COMPLEXATION ENERGY WERE CALCULATED. ALL OF TOPOLOGICAL PROPERTIES OF THE ELECTRON DENSITY OF VARIOUS COMPLEXES WERE OBTAINED FROM THE WFN FILES AT THE SAME LEVEL OF THEORY.RESULTS: FIRST, THE INTERACTION ENERGIES WITHOUT AND WITH THE BSSE (BASIS SET SUPERPOSITION ERROR) CORRECTION WERE CALCULATED. THEN, AIM ANALYSES ARE USED TO DETERMINE THE PRESENCE OF BOND CRITICAL POINT (BCP) OF THE INTRAMOLECULAR BOND IN EACH OF COMPLEXES. FURTHERMORE, ALL OF TOPOLOGICAL PROPERTIES AND INTEGRATED ATOMIC PROPERTIES WERE OBTAINED.CONCLUSION: IN THE PRESENT WORK, LINEAR CORRELATIONS BETWEEN THE HALOGEN BOND ENERGY AND ALL OF TOPOLOGICAL PROPERTIES, SUCH AS ELECTRON DENSITY, ITS LAPLACIAN AND VARIOUS INTEGRATED ATOMIC PROPERTIES WERE FOUND. ADDITIONALLY, THERE ARE GOOD RELATIONSHIPS BETWEEN BONDING ENERGY WITH GEOMETRICAL AND SPECTROSCOPIC PARAMETERS. ACCORDING TO THESE CORRELATIONS, WE CAN EASILY ESTIMATE THE HALOGEN BOND ENERGY IN COMPLEX BIOLOGICAL SYSTEMS.

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APA: Copy

Nowroozi, Alireza, Delarami Arab, Mohadeseh, & Shahraki, Malihe. (2014). THEORETICAL INVESTIGATION OF HALOGEN BONDING FROM AIM POINT OF VIEW. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/912932/en

Vancouver: Copy

Nowroozi Alireza, Delarami Arab Mohadeseh, Shahraki Malihe. THEORETICAL INVESTIGATION OF HALOGEN BONDING FROM AIM POINT OF VIEW. 2014. Available from: https://sid.ir/paper/912932/en

IEEE: Copy

Alireza Nowroozi, Mohadeseh Delarami Arab, and Malihe Shahraki, “THEORETICAL INVESTIGATION OF HALOGEN BONDING FROM AIM POINT OF VIEW,” presented at the IRANIAN CHEMISTRY CONGRESS. 2014, [Online]. Available: https://sid.ir/paper/912932/en

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