THE INFLUENCE OF CATION-π AND ANION-π INTERACTIONS ON THE NATURE OF BORAZINE BONDS: AIM AND NRT ANALYSES

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Bagheri Sotoodeh; MASOUDI HAMIDREZA

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

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Title

THE INFLUENCE OF CATION-π AND ANION-π INTERACTIONS ON THE NATURE OF BORAZINE BONDS: AIM AND NRT ANALYSES

Author(s)

Bagheri Sotoodeh | MASOUDI HAMIDREZA | Issue Writer Certificate

Keywords

CATION-π

ANION-π

BORAZINE

NRT

AIM

Abstract

BACKGROUND: CATION-P AND ANION-P INTERACTIONS REFER TO THE NONCOVALENT ATTRACTION BETWEEN THE CATION AND ANION WITH A P MOLECULE. NUMEROUS EXPERIMENTAL AND THEORETICAL WORKS SHOWS THAT THESE INTERACTIONS PLAY A PROMINENT ROLE IN SEVERAL AREAS OF CHEMISTRY AND BIOLOGY [1, 2]. IN THIS WORK, THE ROLE OF CATION-P AND ANION-P INTERACTIONS ON THE NATURE OF BORAZINE BONDS IS INVESTIGATED. CATION-P AND ANION-P INTERACTIONS HAVE BEEN STUDIED IN MODELING BY LI+, NA+, K+, F-, CL- AND BR- IONS AND BORAZINE AS Π-SYSTEM.METHODS: THE GEOMETRIES WERE OPTIMIZED WITH BSSE CORRECTION AT THE MP2/6-311++G (D, P) LEVEL USING GAUSSIAN09 PROGRAM. THE AIM AND NRT ANALYSES WERE PERFORMED AT THE SAME LEVEL USING AIM2000 AND NBO3.1 PROGRAMS.RESULTS: THE ION-P COMPLEXES OF BORAZINE ARE FOUND TO BE NOT PLANER. DUO TO FORMATION OF CATIONIC COMPLEXES, THE N-H/B-H BOND LENGTHS INCREASE/DECREASE. A REVERSE BEHAVIOR IS FOUND FOR ANIONIC ONES. THE B-NBONDS IN THE CATIONIC COMPLEXES ARE SLIGHTLY LONGER THAN THE FREE BORAZINE, WHILE THE CHANGES OF THESE BONDS ARE NEGLIGIBLE IN THE PRESENCE OF ANION-P. THE COMPLEXATION ENERGY VALUES ARE FOUND TO BE MORE NEGATIVE FOR CATIONIC COMPLEXES THAN THE ANIONIC SYSTEMS. THE AIM ANALYSIS INDICATES THE COVALENT NATURE OF N-H AND B-H BONDS AND THE PARTIALLY COVALENT NATURE OF B-N BOND. THE ION-P INTERACTIONS LEAD TO INCREMENT IN IONIC CHARACTER AND REDUCTION IN COVALENT CHARACTER OF B-N BOND. A DIRECT RELATIONSHIP IS FOUND BETWEEN THE COVALENT CHARACTER OF B-N BOND AND ION SIZE. THE COVALENT CHARACTER OF H-N BOND IS DIMINISHED/AMPLIFIED BY CATION-P/ANION-P INTERACTIONS. ALTHOUGH THE IONIC CHARACTER OF B-H BOND INCREASES BY ANION-P INTERACTIONS, THE COVALENT CHARACTER OF THIS BOND DECREASES. THIS BEHAVIOR IS REVERSED IN THE CATION-P COMPLEXATION.CONCLUSION: A STRONGER ION-P INTERACTION IS OBSERVED FOR THE BORAZINE RING WITH THE GREATER LOSS IN PLANARITY. A REVERSE RELATIONSHIP IS FOUND BETWEEN DECOMP AND DION-P. DUO TO ION-P INTERACTIONS, THE COVALENT/IONIC CHARACTERS OF B-N BOND DECREASE/INCREASE RESPECTIVELY.

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APA: Copy

Bagheri, Sotoodeh, & MASOUDI, HAMIDREZA. (2014). THE INFLUENCE OF CATION-π AND ANION-π INTERACTIONS ON THE NATURE OF BORAZINE BONDS: AIM AND NRT ANALYSES. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/913143/en

Vancouver: Copy

Bagheri Sotoodeh, MASOUDI HAMIDREZA. THE INFLUENCE OF CATION-π AND ANION-π INTERACTIONS ON THE NATURE OF BORAZINE BONDS: AIM AND NRT ANALYSES. 2014. Available from: https://sid.ir/paper/913143/en

IEEE: Copy

Sotoodeh Bagheri, and HAMIDREZA MASOUDI, “THE INFLUENCE OF CATION-π AND ANION-π INTERACTIONS ON THE NATURE OF BORAZINE BONDS: AIM AND NRT ANALYSES,” presented at the IRANIAN CHEMISTRY CONGRESS. 2014, [Online]. Available: https://sid.ir/paper/913143/en

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