Analysis of the Chemical Reactivity of Limonene by the Functional Density Theory Method Using Global Descriptors

محورهای موضوعی :

Hayat EL Ouafy ¹ , Tarik EL Ouafy ² , Mustapha Oubenali ³ , Aziz EL Haimouti ⁴ , Ahmed Gamouh ⁵ , Mohamed Mbarki ⁶

1 - Team of Analytical & Computational Chemistry, Nanotechnology and Environment, Department of Chemistry and Environment, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
2 - Team of Analytical & Computational Chemistry, Nanotechnology and Environment, Department of Physics and Chemistry, Polydisciplinary Faculty of Khouribga, Sultan Moulay Slimane University, Beni Mellal, Morocco
3 - Team of Analytical & Computational Chemistry, Nanotechnology and Environment, Department of Chemistry and Environment, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
4 - Team of Analytical & Computational Chemistry, Nanotechnology and Environment, Department of Physics and Chemistry, Polydisciplinary Faculty of Khouribga, Sultan Moulay Slimane University, Beni Mellal, Morocco
5 - Team of Analytical & Computational Chemistry, Nanotechnology and Environment, Department of Chemistry and Environment, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
6 - Laboratory of Organic and Analytical Chemistry, Sultan Moulay Slimane University, Faculty of Science and Technology, Beni Mellal, Morocco

تاریخ دریافت : 1399/07/01 تاریخ پذیرش : 1400/01/04 تاریخ انتشار : 1400/03/11

کلید واژه: DFT, HOMO, LUMO, (R)-Limonene, (S)-Limonene, Chemical descriptors, NLO, Electrostatic molecular potential,

چکیده مقاله :

The optimized molecular geometry is interpreted using structural optimizations based on the Functional Density Theory (DFT) method. Additionally, we used B3LYP / 6-311G (d, p) to determine the chemical descriptor, the ionization potential (I), the electron affinity (A), the chemical potential (μ), the chemical hardness (η), 3D maps of HOMO and LUMO orbits were used to develop the structure, activity, and structure of quantitative relationships. Large basis set-theoretical calculations of the dipole polarizabilities and second hyperpolarizabilities of limonene molecules have been carried out and the results have been used to assess optical properties of atomic contributions to the overall molecular response tensors. Reasonable estimates of the mean second hyperpolarizability response can be obtained from summing atomic parameters obtained here, though the reliability of the estimates is worse than what is found for dipole polarizabilities. The DFT method has been used of which is to compare the angles and lengths of molecular bonds with the experimental results. To understand molecular interactions in a given molecule, electrostatic molecular potential (MEP) is a crucial tool. Also, the sites of relative reactivity for electrophilic and nucleophilic attacks. Theoretical studies of the molecules of (R)-limonene and (S)-limonene made it possible to confirm the results obtained experimentally.

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