QUANTUM CHEMICAL MODELING OF 1,3,4-OXADIAZOLE DERIVATIVES: THERMODYNAMIC PARAMETERS, NMR, FMO, MEP AND NBO ANALYSIS

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SHEIKHI MASOOME; RANJBAR VAHIDEH; RAMAZANI ALI

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2017 | Volume:13 | Issue:4 Page(s): 387-399

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Title

QUANTUM CHEMICAL MODELING OF 1,3,4-OXADIAZOLE DERIVATIVES: THERMODYNAMIC PARAMETERS, NMR, FMO, MEP AND NBO ANALYSIS

Author(s)

SHEIKHI MASOOME | RANJBAR VAHIDEH | RAMAZANI ALI | Issue Writer Certificate

Keywords

OXADIAZOLE

DFT CALCULATION

NBO

ELECTRONIC PROPERTIES

THERMODYNAMIC PARAMETERS

Abstract

In the present work, the quantum theoretical calculations of the molecular structure of the 2-aryl-1, 3, 4-OXADIAZOLE derivatives (A-G) has been investigated and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compounds was optimized by B3LYP method and 6-311+G** basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compounds are calculated and compared with the experimental results. The computed data of the chemical shift are in good agreement with the experimental data. Frontier molecular orbitals (FMOs) such as HOMO orbital, LUMO orbital and HOMO-LUMO energy gap, molecular electrostatic potential (MEP), ELECTRONIC PROPERTIES such as ionization potential (I), electron affinity (A), global hardness, global hardness (h), electronegativity (c), electronic chemical potential (m), electrophilicity ( w) and chemical softness (S) of the title compounds were investigated discussed by theoretical calculations. The FMO analysis suggests that charge transfer is taking place within the molecules. The THERMODYNAMIC PARAMETERS of the compounds were calculated and it it was found that the compounds B and C are more stable than other molecules. Also the electronic structure of the compound B were studied by using Natural Bond Orbital (NBO) analysis in order to understand hyper conjugative interactions and charge delocalization.

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APA: Copy

SHEIKHI, MASOOME, RANJBAR, VAHIDEH, & RAMAZANI, ALI. (2017). QUANTUM CHEMICAL MODELING OF 1,3,4-OXADIAZOLE DERIVATIVES: THERMODYNAMIC PARAMETERS, NMR, FMO, MEP AND NBO ANALYSIS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 13(4), 387-399. SID. https://sid.ir/paper/703980/en

Vancouver: Copy

SHEIKHI MASOOME, RANJBAR VAHIDEH, RAMAZANI ALI. QUANTUM CHEMICAL MODELING OF 1,3,4-OXADIAZOLE DERIVATIVES: THERMODYNAMIC PARAMETERS, NMR, FMO, MEP AND NBO ANALYSIS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2017;13(4):387-399. Available from: https://sid.ir/paper/703980/en

IEEE: Copy

MASOOME SHEIKHI, VAHIDEH RANJBAR, and ALI RAMAZANI, “QUANTUM CHEMICAL MODELING OF 1,3,4-OXADIAZOLE DERIVATIVES: THERMODYNAMIC PARAMETERS, NMR, FMO, MEP AND NBO ANALYSIS,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 13, no. 4, pp. 387–399, 2017, [Online]. Available: https://sid.ir/paper/703980/en

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