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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 syst...

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Main Authors: Toh, Pek Lan, Meepripruk, Montha, Lee, Sin Ang, Sulaiman, Shukri, Mohamed Ibrahim, Mohamed Ismail
Format: Article
Language:English
Published: EDP Sciences 2015
Subjects:
LC5800-5808 Distance education.
Online Access:http://eprints.usm.my/38619/1/Density_Functional_Theory_Investigations_on_the_Geometric_and_Electronic_Structures_of.pdf
http://eprints.usm.my/38619/
http://dx.doi.org/10.1051/matecconf/20152701003
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spelling my.usm.eprints.38619 http://eprints.usm.my/38619/ Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One Toh, Pek Lan Meepripruk, Montha Lee, Sin Ang Sulaiman, Shukri Mohamed Ibrahim, Mohamed Ismail LC5800-5808 Distance education. 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. EDP Sciences 2015 Article PeerReviewed application/pdf en http://eprints.usm.my/38619/1/Density_Functional_Theory_Investigations_on_the_Geometric_and_Electronic_Structures_of.pdf Toh, Pek Lan and Meepripruk, Montha and Lee, Sin Ang and Sulaiman, Shukri and Mohamed Ibrahim, Mohamed Ismail (2015) Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One. MATEC Web of Conferences, 27 (01003). pp. 1-5. ISSN 2261-236X http://dx.doi.org/10.1051/matecconf/20152701003
institution Universiti Sains Malaysia
building Hamzah Sendut Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Sains Malaysia
content_source USM Institutional Repository
url_provider http://eprints.usm.my/
language English
topic LC5800-5808 Distance education.
spellingShingle LC5800-5808 Distance education.
Toh, Pek Lan
Meepripruk, Montha
Lee, Sin Ang
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
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.
format Article
author Toh, Pek Lan
Meepripruk, Montha
Lee, Sin Ang
Sulaiman, Shukri
Mohamed Ibrahim, Mohamed Ismail
author_facet Toh, Pek Lan
Meepripruk, Montha
Lee, Sin Ang
Sulaiman, Shukri
Mohamed Ibrahim, Mohamed Ismail
author_sort Toh, Pek Lan
title 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_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_sort density functional theory investigations on the geometric and electronic structures of 4–azidomethyl–6–isopropyl–2h–chromen–2–one
publisher EDP Sciences
publishDate 2015
url http://eprints.usm.my/38619/1/Density_Functional_Theory_Investigations_on_the_Geometric_and_Electronic_Structures_of.pdf
http://eprints.usm.my/38619/
http://dx.doi.org/10.1051/matecconf/20152701003
_version_ 1643709410788245504
score 13.149126

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