Calculation the thermodynamic parameters of some imidazolidin-2,5-diones by using DFT method

Subject Areas :

Farideh Khatib ¹ (Science and Research Branch Khuzestan University, Ahvaz, Iran)
Asadollah Farhadi ² (Faculty of Science, University of Petroleum Technology Ahwaz, 61981-44471, Ahwaz Iran)

Received: 2022-06-26 Accepted : 2022-06-26 Published : 2022-06-01

Keywords: Thermodynamic, Substitution, density functional theory, Imidazolidin-2, 5-dione,

Abstract :

The aim of present studies is to focus on the structural optimization and thermodynamic properties of some 4-aryl-imidazolidin-2,5-diones (IMs) by using density functional theory (DFT). The collected data showed that the substitution on the aryl ring can be effective on the thermodynamic properties.

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Synthesis and spectroscopic study of a new diamidophosphoester, (4-CH3-C6H4O)((CH3)2CHNH)2P(O)
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One-pot synthesis of 1,2,4,5-tetrasubstituted Imidazoles using BiFeO3
Print Date : 2020-05-01
Tributyl hexadecyl phosphonium bromide as a new and efficient catalyst for the one-pot synthesis of 3,4-dihydropyrimidinones/thiones via a three component condensation reactions
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Theoretical study of HCX (NH2) (X= O, S, and Se) analogs in the gas phase: Electronic Structure, Natural Bond Orbital (NBO) & Natural Resonance Theory (NRT)
Print Date : 2022-03-01
Synthesis 3 and 4-Dihydropyrimidinone and Thiones using Multi-Walled Carboxylated Carbon Nanotube Catalysts
Print Date : 2019-08-01
Study of the effects of solvent and temperature on the Connections of the MTX and L-FMTX with single-walled carbon nanotubes using QM and MM
Print Date : 2022-09-01

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Calculation the thermodynamic parameters of some imidazolidin-2,5-diones by using DFT method