BINDING OF HALIDE ANIONS WITH PROTONATED MACROCYCLE, 1,4,7-TRIAZACYCLONONANE; MP2 AND DFT STUDY, NBO AND AIM ANALYSIS

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GHOLIEE YASIN; MALEKI FARAHNAZ; SALEHZADEH SADEGH

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Seminar: IRANIAN INORGANIC CHEMISTRY CONFERENCE
Year:2014 | Issue:16

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Title

BINDING OF HALIDE ANIONS WITH PROTONATED MACROCYCLE, 1,4,7-TRIAZACYCLONONANE; MP2 AND DFT STUDY, NBO AND AIM ANALYSIS

Author(s)

GHOLIEE YASIN | MALEKI FARAHNAZ | SALEHZADEH SADEGH | Issue Writer Certificate

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Abstract

DENSITY FUNCTIONAL THEORY (DFT) USING PBE, PBE1PBE, B3P86, B97-1 AND BHANDHLYP FUNCTIONALS AS WELL AS MP2 CALCULATIONS EMPLOYING THE TZVP BASIS SET WERE USED TO STUDY THE FORMATION OF FOUR HOST-GUEST COMPLEXES WITH FORMULA [H3L···X]2+ (X=F-, CL-, BR- AND I-) IN WHICH THE HALIDE ANION FORMS A TRIPODAL CO-ORDINATION PYRAMID WITH THE FULLY PROTONATED FORM OF 1,4,7-TRIAZACYCLONONANE ([9]ANEN3, L). STERIC, ELECTRONIC, AND SOLVENT EFFECTS [1-2] IN FORMATION OF THESE COMPLEXES WERE INVESTIGATED. THE RESULTS OF CALCULATIONS ON THE STRUCTURAL PARAMETERS OF [H3L···CL]2+ SHOWED THAT THE CALCULATED DATA WITH BHANDHLYP FUNCTIONAL HAVE THE BEST AGREEMENT WITH THE EXPERIMENTAL DATA [3] AND ALL FIVE DFT METHODS GIVE THE BETTER RESULT THAN MP2. THE RESULT OF CALCULATIONS ON THE INTERACTION AND THE FORMATION ENERGIES, IN AGREEMENT WITH NBO AND AIM DATA, SHOWS THE FOLLOWING TREND FOR THE FORMATION OF COMPLEXES IN THE GAS PHASE: [H3L···F]2+>[H3L···CL]2+>[H3L···BR]2+>[H3L···I]2+.

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APA: Copy

GHOLIEE, YASIN, MALEKI, FARAHNAZ, & SALEHZADEH, SADEGH. (2014). BINDING OF HALIDE ANIONS WITH PROTONATED MACROCYCLE, 1,4,7-TRIAZACYCLONONANE; MP2 AND DFT STUDY, NBO AND AIM ANALYSIS. IRANIAN INORGANIC CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/913028/en

Vancouver: Copy

GHOLIEE YASIN, MALEKI FARAHNAZ, SALEHZADEH SADEGH. BINDING OF HALIDE ANIONS WITH PROTONATED MACROCYCLE, 1,4,7-TRIAZACYCLONONANE; MP2 AND DFT STUDY, NBO AND AIM ANALYSIS. 2014. Available from: https://sid.ir/paper/913028/en

IEEE: Copy

YASIN GHOLIEE, FARAHNAZ MALEKI, and SADEGH SALEHZADEH, “BINDING OF HALIDE ANIONS WITH PROTONATED MACROCYCLE, 1,4,7-TRIAZACYCLONONANE; MP2 AND DFT STUDY, NBO AND AIM ANALYSIS,” presented at the IRANIAN INORGANIC CHEMISTRY CONFERENCE. 2014, [Online]. Available: https://sid.ir/paper/913028/en

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