SYNTIHESIS OF 1, 2, 4-TRIAZOLE DERIVATIVES AND STUDY OF THE SPECTRAL PROPERTIES BY DFT

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NAMI NAVABEH; AGHAKHANI EBRAHIM; ZARDOST MOOHAMAD REZA

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Seminar Paper

Paper Information

Seminar: IRANIAN SEMINAR OF ORGANIC CHEMISTRY
Year:2012 | Issue:19

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Title

SYNTIHESIS OF 1, 2, 4-TRIAZOLE DERIVATIVES AND STUDY OF THE SPECTRAL PROPERTIES BY DFT

Author(s)

NAMI NAVABEH | AGHAKHANI EBRAHIM | ZARDOST MOOHAMAD REZA

Keywords

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Abstract

IN THE PAST DECADE, IR SPECTROSCOPY HAS BECOME IMPORTANT TECHNIQUES FOR OBTAINING INFORMATION ON CHEMICAL STRUCTURES AND IS APPLIED IN VIRTUALLY ALL BRANCHES OF CHEMISTRY. VIBRATIONAL SPECTROSCOPY IS USED EXTENSIVELY IN ORGANIC CHEMISTRY FOR THE IDENTIFICATION OF FUNCTIONAL GROUPS OF ORGANIC COMPOUNDS AS WELL AS FOR STUDIES ON MOLECULAR CONFORMATION, REACTION KINETICS, ETC.DENSITY FUNCTIONAL THEORY (DFT) HAS BECOME A MAJOR TOOL IN THE METHODOLOGICAL ARSENAL OF COMPUTATIONAL ORGANIC CHEMISTS. FOR A PROPER UNDERSTANDING OF IR AND RAMAN SPECTRA, A RELIABLE ASSIGNMENT OF ALL VIBRATIONAL BANDS IS ESSENTIAL.FOR THIS PURPOSE, THE QUANTUM CHEMICAL METHODS, RANGING FROM SEMI-EMPIRICAL TO DFT APPROACHES, ARE INVALUABLE TOOLS [2], EACH METHOD HA- VING ITS OWN ADVANTAGES.1, 2- DIHYDRO ACENAPHTYLIDENE-1, 2-DION WITH 4-AMINO-3- HYDRAZINE - 5 - MERCAPTO-1, 2, 4-TRIAZOLE AND THIOSEMICARBAZIDE GAVE ACENAPHTHYIENE-1, 2-BIS- (4-AMINO-5-SULFANYL-4H-1, 2, 4-TRIAZOL-3-YL) DIHYDRAZON AND 1 (2H) -ACENAPHTHYLEN-THIOSAMICARBAZONE. THESE COMPOUNDS WERE REACTED WITH DIMTHYLACETYLENDICARBOXYLATE TO OBTAIN ACENAPHTHYIENE-1, 2-BIS- [(E) -METHYL-2- (7-OXO-5H- [1, 2, 4] TRIAZOLO [3, 4-B] [1, 3, 4] THIADIAZIN-6 (7H) -YLIDEN) ACETAT-3-YL] DIHYDRAZON AND ACENAPHTHYIENE-1, 2-BIS- [(Z) -METHYL-2- (5-OXOTHIAZOLIDINE-4YL) ACETAT-3-YL] DIHYDRAZON, RESPECTIVELY IN GOOD YIELDS.THE STRUCTURES DETERMINED BY IR, NMR. EXPERIMENTAL STRUCTURES COMPARED WITH THEORETICAL CALCULATED BY DFT METHOD AT B3LYP/6-311G (D, P).

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Cite

APA: Copy

NAMI, NAVABEH, AGHAKHANI, EBRAHIM, & ZARDOST, MOOHAMAD REZA. (2012). SYNTIHESIS OF 1, 2, 4-TRIAZOLE DERIVATIVES AND STUDY OF THE SPECTRAL PROPERTIES BY DFT. IRANIAN SEMINAR OF ORGANIC CHEMISTRY. SID. https://sid.ir/paper/909509/en

Vancouver: Copy

NAMI NAVABEH, AGHAKHANI EBRAHIM, ZARDOST MOOHAMAD REZA. SYNTIHESIS OF 1, 2, 4-TRIAZOLE DERIVATIVES AND STUDY OF THE SPECTRAL PROPERTIES BY DFT. 2012. Available from: https://sid.ir/paper/909509/en

IEEE: Copy

NAVABEH NAMI, EBRAHIM AGHAKHANI, and MOOHAMAD REZA ZARDOST, “SYNTIHESIS OF 1, 2, 4-TRIAZOLE DERIVATIVES AND STUDY OF THE SPECTRAL PROPERTIES BY DFT,” presented at the IRANIAN SEMINAR OF ORGANIC CHEMISTRY. 2012, [Online]. Available: https://sid.ir/paper/909509/en

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