A THEORETICAL STUDY ON DIMERCAPTOISOTRITHION COMPLEXES [M(DMIT)]2-(M=NI2+, PD2+AND PT2+)

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BARATI ERFAN; GHOLIEE YASIN; SALEHZADEH SADEGH

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Seminar Paper

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

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Title

A THEORETICAL STUDY ON DIMERCAPTOISOTRITHION COMPLEXES [M(DMIT)]2-(M=NI2+, PD2+AND PT2+)

Author(s)

BARATI ERFAN | GHOLIEE YASIN | SALEHZADEH SADEGH

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Abstract

METAL COMPLEXES OF BIS-1,2-DITHIOLENE, HAVE BEEN INTENSIVELY STUDIED AS THE COMPONENT OF MOLECULAR CONDUCTORS AND HAVE PROVIDED A UNIQUE CATEGORY OF CONDUCTING MATERIALS [1,2]. MATERIALS BASED ON SUCH COMPLEXES ARE NORMALLY FORM A STACKING MOTIF, ALLOWING ELECTRONIC COMMUNICATION THROUGHOUT THE STACK VIA A STRONG Π-Π OVERLAP BETWEEN THE SULFUR ATOMS IN ADJACENT COMPLEX IONS [3]. IN THIS WORK THE METAL COMPLEXES WITH 1,3-DITHIOL-2-THION-4,5-DITHIOLAT [M(DMIT)2]2-, (M=NI2+, PD2+ AND PT2+) HAVE BEEN INVESTIGATED, THEORETICALLY. THE GEOMETRIES OF COMPLEXES IN THE GAS-PHASE WERE FULLY OPTIMIZED WITH SDD BASIS SET AT B3LYP AND BP86 LEVELS OF THEORY. THE INTERACTION ENERGIES WERE CALCULATED AND CORRECTED FOR THE BASIS SET SUPERPOSITION ERROR (BSSE) USING BY COUNTERPOISE (CP) PROCEDURE. NBO CALCULATIONS WERE ALSO PERFORMED ON COMPLEXES USING LATTER METHODS AND BASIS SETS. THE RESULTS SHOW THAT THERE IS A CONSIDERABLE AMOUNT OF INTERACTION ENERGY BETWEEN THE METAL ION AND ANIONIC LIGANDS. COMPUTED INTERACTION ENERGIES SHOW THE FOLLOWING SEQUENCE OF BINDING STRENGTHS: [PT(DMIT)2]2->[PD(DMIT)2]2-> [NI(DMIT)2]2-.

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APA: Copy

BARATI, ERFAN, GHOLIEE, YASIN, & SALEHZADEH, SADEGH. (2014). A THEORETICAL STUDY ON DIMERCAPTOISOTRITHION COMPLEXES [M(DMIT)]^2-(M=NI²⁺, PD²⁺AND PT²⁺). IRANIAN INORGANIC CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/913017/en

Vancouver: Copy

BARATI ERFAN, GHOLIEE YASIN, SALEHZADEH SADEGH. A THEORETICAL STUDY ON DIMERCAPTOISOTRITHION COMPLEXES [M(DMIT)]^2-(M=NI²⁺, PD²⁺AND PT²⁺). 2014. Available from: https://sid.ir/paper/913017/en

IEEE: Copy

ERFAN BARATI, YASIN GHOLIEE, and SADEGH SALEHZADEH, “A THEORETICAL STUDY ON DIMERCAPTOISOTRITHION COMPLEXES [M(DMIT)]^2-(M=NI²⁺, PD²⁺AND PT²⁺),” presented at the IRANIAN INORGANIC CHEMISTRY CONFERENCE. 2014, [Online]. Available: https://sid.ir/paper/913017/en

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