COMPUTATIONAL STUDIES ON INTERACTION BETWEEN THE TELLURIUM ATOM AND THE AROMATIC P-SYSTEMS: COMPARISON OF MP2 WITH THREE DFT METHODS

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SABERINASAB MAHSHID; SALEHZADEH SADEGH

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

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Title

COMPUTATIONAL STUDIES ON INTERACTION BETWEEN THE TELLURIUM ATOM AND THE AROMATIC P-SYSTEMS: COMPARISON OF MP2 WITH THREE DFT METHODS

Author(s)

SABERINASAB MAHSHID | SALEHZADEH SADEGH | Issue Writer Certificate

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Abstract

THE LAST 15-20 YEARS HAVE WITNESSED THE EXTREMELY RAPID DEVELOPMENT OF ORGANOTELLURIUM CHEMISTRY. OUTLETS FOR THE CONSIDERABLE CURRENT INTEREST INCLUDEA) APPLICATION OF ORGANOTELLURIUM COMPOUNDS IN ORGANIC SYNTHESIS, (B) NUCLEARMEDICINE, (C) NON-SILVER IMAGING, (D) NEW CONDUCTING MATERIAL AND(E) LIGAND CHEMISTRY [1-2].OVER THE PAST 10 YEARS, INTERACTIONS INVOLVING AROMATIC GROUPS, SUCH AS AROMATIC-AROMATIC AND AROMATIC-CATION INTERACTIONS, HAVE BEEN IDENTIFIED AS NONCOVALENT FORCES THAT OCCUR NATURALLY IN BIO-SYSTEMS [3]. ON THE OTHER HAND, LIGHT-ATOM (LONE PAIR) INTERACTIONS HAVE BEEN INDICATED AS BEING PREVALENT IN STABILIZING THEIR CRYSTAL STRUCTURES. BIBLIOGRAPHIC REVIEWS IN THE REALM OF HEAVY-ATOM STRUCTURES OF TELLURIUM, TIN, LEAD AND ARSENIC SYSTEMS HAVE SHOWN THAT METAL(LONE PAIR)…. P(ARYL) INTERACTIONS MAY ALSO FUNCTION AS SUPER MOLECULAR SYNTHONS THAT LEAD TO WELL-DEFINED AGGREGATION PATTERNS IN DIMENSIONS THAT ARE NOT OTHERWISE STABILIZED BY OTHER INTERMOLECULAR INTERACTIONS [4].HEREIN WE REPORT A DENSITY FUNCTIONAL THEORY (DFT) AND MP2 CALCULATIONS ON POSSIBLE INTERACTION IN H2TE...BENZENE SYSTEM IN FOUR POSSIBLE CONFORMERS (FIG. 1). CALCULATIONS WERE PERFORMED USING THE GAUSSIAN 09PROGRAM.WE USED THE DFT(B3LYP, BP86 AND M06-2X) AND MP2 METHODS TO ESTIMATE MOLECULAR GEOMETRIES AND INTERACTION ENERGIES. THE 6-311++G** AND TZVP BASIS SETS WERE SUPPLEMENTED. THE RESULTS SHOW THAT THE TE INTERACTION WITH THE P-SYSTEM OF AROMATIC COMPOUNDS IS VERY WEAK; AND THE B3LYP AND BP86 METHODS ARE NOT THE GOOD AND ACCEPTABLE METHODS FOR STUDY ON THIS INTERACTION. ON THE OTHER HAND THE PRESENT DATA SHOWED THAT THE BEST METHODS FOR DESCRIBING THIS TYPE OF INTERACTION WOULD BE MP2 AND M062X.

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APA: Copy

SABERINASAB, MAHSHID, & SALEHZADEH, SADEGH. (2014). COMPUTATIONAL STUDIES ON INTERACTION BETWEEN THE TELLURIUM ATOM AND THE AROMATIC P-SYSTEMS: COMPARISON OF MP2 WITH THREE DFT METHODS. IRANIAN INORGANIC CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/913020/en

Vancouver: Copy

SABERINASAB MAHSHID, SALEHZADEH SADEGH. COMPUTATIONAL STUDIES ON INTERACTION BETWEEN THE TELLURIUM ATOM AND THE AROMATIC P-SYSTEMS: COMPARISON OF MP2 WITH THREE DFT METHODS. 2014. Available from: https://sid.ir/paper/913020/en

IEEE: Copy

MAHSHID SABERINASAB, and SADEGH SALEHZADEH, “COMPUTATIONAL STUDIES ON INTERACTION BETWEEN THE TELLURIUM ATOM AND THE AROMATIC P-SYSTEMS: COMPARISON OF MP2 WITH THREE DFT METHODS,” presented at the IRANIAN INORGANIC CHEMISTRY CONFERENCE. 2014, [Online]. Available: https://sid.ir/paper/913020/en

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