Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives

In this study, the structural geometry and vibrational frequencies (IR) of 1,3-Diaza-adamantane-6-ones derivatives including Adamantane (A), 1,3-Diaza-adamantan (D), 1,3-Diaza-adamantan-6-one (DO), 5-Benzyl-1,3-diaza-adamantan-6-one (BD), 5-(4-Hydroxybenzyl)-1,3-diaza-adamantan-6-one (HBD), 5-(4-Met...

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Autores principales:	Haithem Abdulhasan, Ahmed Al-Yasari, Rahman Alasadi
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	adamantane 1,3-diaza-adamantan dft/b3lyp Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/40c1da7ec04f4dea8f88f4195de3f2ef
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spelling	oai:doaj.org-article:40c1da7ec04f4dea8f88f4195de3f2ef2021-12-02T12:11:46ZTheoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives1411-94202460-157810.22146/ijc.44403https://doaj.org/article/40c1da7ec04f4dea8f88f4195de3f2ef2020-05-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/44403https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578In this study, the structural geometry and vibrational frequencies (IR) of 1,3-Diaza-adamantane-6-ones derivatives including Adamantane (A), 1,3-Diaza-adamantan (D), 1,3-Diaza-adamantan-6-one (DO), 5-Benzyl-1,3-diaza-adamantan-6-one (BD), 5-(4-Hydroxybenzyl)-1,3-diaza-adamantan-6-one (HBD), 5-(4-Methoxybenzyl)-1,3-diaza-adamantan-6-one (MBD), and 5-(4-Hydroxy-3-methoxybenzyl)-1,3-diaza-adamantan-6-one (HMBD) were theoretically studied. In addition, molecular orbital energies, including the highest occupied molecular orbitals (HOMOs), and lowest unoccupied molecular orbitals (LUMOs), and electronic properties of the titled molecules were theoretically studied using the computational method. Optimized molecular structures were obtained by DFT method with the hybrid B3LYP functional at a relatively small basis set of 6-31G. The calculated vibrational wavenumbers were obtained using the same level of the theory mentioned above. The contributions to the molecular orbitals of adamantane and substituted-phenyl groups in the title compounds were determined. Moving from A to HMBD, a decrease in the value of LUMO and total energy are noticed, while an increase in the value of HOMO is noted. These findings are supported by the decreasing in the EHOMO-LUMO gap values. Furthermore, a decrease in the value of ionization potential (IP) is obtained, while an increase in the electronegativity (EA) is observed.Haithem AbdulhasanAhmed Al-YasariRahman AlasadiDepartment of Chemistry, Universitas Gadjah Madaarticleadamantane1,3-diaza-adamantandft/b3lypChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 20, Iss 3, Pp 638-644 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	adamantane 1,3-diaza-adamantan dft/b3lyp Chemistry QD1-999
spellingShingle	adamantane 1,3-diaza-adamantan dft/b3lyp Chemistry QD1-999 Haithem Abdulhasan Ahmed Al-Yasari Rahman Alasadi Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives
description	In this study, the structural geometry and vibrational frequencies (IR) of 1,3-Diaza-adamantane-6-ones derivatives including Adamantane (A), 1,3-Diaza-adamantan (D), 1,3-Diaza-adamantan-6-one (DO), 5-Benzyl-1,3-diaza-adamantan-6-one (BD), 5-(4-Hydroxybenzyl)-1,3-diaza-adamantan-6-one (HBD), 5-(4-Methoxybenzyl)-1,3-diaza-adamantan-6-one (MBD), and 5-(4-Hydroxy-3-methoxybenzyl)-1,3-diaza-adamantan-6-one (HMBD) were theoretically studied. In addition, molecular orbital energies, including the highest occupied molecular orbitals (HOMOs), and lowest unoccupied molecular orbitals (LUMOs), and electronic properties of the titled molecules were theoretically studied using the computational method. Optimized molecular structures were obtained by DFT method with the hybrid B3LYP functional at a relatively small basis set of 6-31G. The calculated vibrational wavenumbers were obtained using the same level of the theory mentioned above. The contributions to the molecular orbitals of adamantane and substituted-phenyl groups in the title compounds were determined. Moving from A to HMBD, a decrease in the value of LUMO and total energy are noticed, while an increase in the value of HOMO is noted. These findings are supported by the decreasing in the EHOMO-LUMO gap values. Furthermore, a decrease in the value of ionization potential (IP) is obtained, while an increase in the electronegativity (EA) is observed.
format	article
author	Haithem Abdulhasan Ahmed Al-Yasari Rahman Alasadi
author_facet	Haithem Abdulhasan Ahmed Al-Yasari Rahman Alasadi
author_sort	Haithem Abdulhasan
title	Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives
title_short	Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives
title_full	Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives
title_fullStr	Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives
title_full_unstemmed	Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives
title_sort	theoretical study on molecular structure and electronic properties of new 1,3-diaza-adamantan-6-ones derivatives
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/40c1da7ec04f4dea8f88f4195de3f2ef
work_keys_str_mv	AT haithemabdulhasan theoreticalstudyonmolecularstructureandelectronicpropertiesofnew13diazaadamantan6onesderivatives AT ahmedalyasari theoreticalstudyonmolecularstructureandelectronicpropertiesofnew13diazaadamantan6onesderivatives AT rahmanalasadi theoreticalstudyonmolecularstructureandelectronicpropertiesofnew13diazaadamantan6onesderivatives
_version_	1718394568880160768

Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives

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