SYNTHESIS AND DFT COMPUTATIONAL CHEMISTRY OF MANNICH BASE 1,3,4-OXADIAZOLE-2-THIONE DERIVATIVE

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Hajhosseini M.; SALIMI F.; KHodadadimoghaddam M.

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Seminar Paper

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Seminar: IRANIAN CHEMISTRY CONGRESS
Year:2013 | Issue:16

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Title

SYNTHESIS AND DFT COMPUTATIONAL CHEMISTRY OF MANNICH BASE 1,3,4-OXADIAZOLE-2-THIONE DERIVATIVE

Author(s)

Hajhosseini M. | SALIMI F. | KHodadadimoghaddam M. | Issue Writer Certificate

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Abstract

5-PHENYL-1, 3, 4-OXADIAZOLE-2-THIONE USING THE SYNTHETIC PROCEDURE BASED ON THE RING CLOSURE REACTIONS OF APPROPRIATE ACID HYDRAZIDES WITH CARBON DISULPHIDE [1]. THE STRUCTURES OF THE SYNTHESIZED COMPOUNDS WERE CONFIRMED BY ELEMENTAL ANALYSES, IR SPECTRA. THE MOLECULAR GEOMETRY AND VIBRATIONAL FREQUENCIES AND ENERGIES IN THE GROUND STATE ARE CALCULATED BY USING THE DFT/B3PW91 AND DFT/B3LYP METHODS WITH 6-31G AND STO-3G BASIS SETS [2]. THE GEOMETRIES AND NORMAL MODES OF VIBRATIONS OBTAINED FROM FUNCTIONAL METHODS B3LYP ANDB3PW91 AT 6-31G ANDSTO-3GBASIS SETS CALCULATIONS ARE IN GOOD AGREEMENT WITH THE EXPERIMENTALLY OBSERVED DATA [3].

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APA: Copy

Hajhosseini, M., SALIMI, F., & KHodadadimoghaddam, M.. (2013). SYNTHESIS AND DFT COMPUTATIONAL CHEMISTRY OF MANNICH BASE 1,3,4-OXADIAZOLE-2-THIONE DERIVATIVE. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/914831/en

Vancouver: Copy

Hajhosseini M., SALIMI F., KHodadadimoghaddam M.. SYNTHESIS AND DFT COMPUTATIONAL CHEMISTRY OF MANNICH BASE 1,3,4-OXADIAZOLE-2-THIONE DERIVATIVE. 2013. Available from: https://sid.ir/paper/914831/en

IEEE: Copy

M. Hajhosseini, F. SALIMI, and M. KHodadadimoghaddam, “SYNTHESIS AND DFT COMPUTATIONAL CHEMISTRY OF MANNICH BASE 1,3,4-OXADIAZOLE-2-THIONE DERIVATIVE,” presented at the IRANIAN CHEMISTRY CONGRESS. 2013, [Online]. Available: https://sid.ir/paper/914831/en

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