Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One
We have employed first principle Density Functional Theory (DFT) investigations to study the physical and electronic properties of 4–Azidomethyl–6–isopropyl–2H–chromen–2–one, C13H13N3O2. Complete geometry optimization calculations were carried out to find local energy minimum of the molecular system...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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EDP Sciences
2015-01-01
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| Series: | MATEC Web of Conferences |
| Online Access: | http://dx.doi.org/10.1051/matecconf/20152701003 |
| _version_ | 1818965339019411456 |
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| author | Toh Pek–Lan Meepripruk Montha Ang Lee Sin Sulaiman Shukri Mohamed–Ibrahim Mohamed Ismail |
| author_facet | Toh Pek–Lan Meepripruk Montha Ang Lee Sin Sulaiman Shukri Mohamed–Ibrahim Mohamed Ismail |
| author_sort | Toh Pek–Lan |
| collection | DOAJ |
| description | We have employed first principle Density Functional Theory (DFT) investigations to study the physical and electronic properties of 4–Azidomethyl–6–isopropyl–2H–chromen–2–one, C13H13N3O2. Complete geometry optimization calculations were carried out to find local energy minimum of the molecular system using the B3LYP approach with a variety of basis sets. The optimized geometries were then used to determine the HOMO–LUMO gaps, Mulliken atomic charges, and others. Our calculation results show that the computed geometrical properties of C13H13N3O2 cluster model are in good agreement with the corresponding measured experimental value. The calculated energies obtained are close to each other using the B3LYP density functional method combined with a variety of basis sets. Furthermore, using B3LYP/6–31G** method, the oxygen–attached carbon, C2 atom has the highest positively charge, with the corresponding value of +0.59. For both oxygen atoms (O1 and O2), the calculated charge values obtained are about –0.52 and –0.46, respectively. |
| first_indexed | 2024-12-20T13:15:26Z |
| format | Article |
| id | doaj.art-faea9eb04a9b47308e5668232f76de4d |
| institution | Directory Open Access Journal |
| issn | 2261-236X |
| language | English |
| last_indexed | 2024-12-20T13:15:26Z |
| publishDate | 2015-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | MATEC Web of Conferences |
| spelling | doaj.art-faea9eb04a9b47308e5668232f76de4d2022-12-21T19:39:34ZengEDP SciencesMATEC Web of Conferences2261-236X2015-01-01270100310.1051/matecconf/20152701003matecconf_iceim2015_01003Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–OneToh Pek–Lan0Meepripruk Montha1Ang Lee Sin2Sulaiman Shukri3Mohamed–Ibrahim Mohamed Ismail4Department of Electronic Engineering, Faculty of Engineering and Green Technology, Universiti Tunku Abdul RahmanSchool of Chemistry, Institute of Science and Technology, Kampheang Phet Rajabhat UniversityFaculty of Applied Sciences, Universiti Teknologi MaraComputational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains MalaysiaComputational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains MalaysiaWe have employed first principle Density Functional Theory (DFT) investigations to study the physical and electronic properties of 4–Azidomethyl–6–isopropyl–2H–chromen–2–one, C13H13N3O2. Complete geometry optimization calculations were carried out to find local energy minimum of the molecular system using the B3LYP approach with a variety of basis sets. The optimized geometries were then used to determine the HOMO–LUMO gaps, Mulliken atomic charges, and others. Our calculation results show that the computed geometrical properties of C13H13N3O2 cluster model are in good agreement with the corresponding measured experimental value. The calculated energies obtained are close to each other using the B3LYP density functional method combined with a variety of basis sets. Furthermore, using B3LYP/6–31G** method, the oxygen–attached carbon, C2 atom has the highest positively charge, with the corresponding value of +0.59. For both oxygen atoms (O1 and O2), the calculated charge values obtained are about –0.52 and –0.46, respectively.http://dx.doi.org/10.1051/matecconf/20152701003 |
| spellingShingle | Toh Pek–Lan Meepripruk Montha Ang Lee Sin Sulaiman Shukri Mohamed–Ibrahim Mohamed Ismail Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One MATEC Web of Conferences |
| title | Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One |
| title_full | Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One |
| title_fullStr | Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One |
| title_full_unstemmed | Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One |
| title_short | Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One |
| title_sort | density functional theory investigations on the geometric and electronic structures of 4 azidomethyl 6 isopropyl 2h chromen 2 one |
| url | http://dx.doi.org/10.1051/matecconf/20152701003 |
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