MARC表示: Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight

Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight

The ground state energies, energy gaps Egap, HOMO and LUMO energies, electron affinity and ionization potential are calculated at the level of HF/6-311G and DFT-B3LYP/6-311G exchange level and basis set. The results show good agreement when compared with theoretical and the experimental values. It w...

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主要な著者:	Musa, Auwalu, Saeed, Mohammad Alam, Shaari, Amiruddin
フォーマット:	Conference or Workshop Item
言語:	English
出版事項:	2015
主題:	QD Chemistry
オンライン･アクセス:	http://eprints.utm.my/id/eprint/62249/1/AmiruddinShaari2015_GroundStateEnergyElectronicandChemicalProperties.pdf http://eprints.utm.my/id/eprint/62249/
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id	my.utm.62249
record_format	eprints
spelling	my.utm.622492017-08-21T01:11:39Z http://eprints.utm.my/id/eprint/62249/ Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight Musa, Auwalu Saeed, Mohammad Alam Shaari, Amiruddin QD Chemistry The ground state energies, energy gaps Egap, HOMO and LUMO energies, electron affinity and ionization potential are calculated at the level of HF/6-311G and DFT-B3LYP/6-311G exchange level and basis set. The results show good agreement when compared with theoretical and the experimental values. It was found that the ground state energy of the system, gaps energy, electrophilicity, electronegativity and chemical hardness decreased with the increase in the number of acenes ring. From HOMO and LUMO energies, Ionization energies and electron affinity results, they show an improvement compare to the acenes molecules. Pentacene and the predicted molecules exhibit good electronic properties. 2015 Conference or Workshop Item PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/62249/1/AmiruddinShaari2015_GroundStateEnergyElectronicandChemicalProperties.pdf Musa, Auwalu and Saeed, Mohammad Alam and Shaari, Amiruddin (2015) Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight. In: Proceeding Of 3rd International Science Postgraduate Conference 2015 (ISPC2015), 24-26 Feb,2015, Johor Bahru, Johor.
institution	Universiti Teknologi Malaysia
building	UTM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Malaysia
content_source	UTM Institutional Repository
url_provider	http://eprints.utm.my/
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Musa, Auwalu Saeed, Mohammad Alam Shaari, Amiruddin Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight
description	The ground state energies, energy gaps Egap, HOMO and LUMO energies, electron affinity and ionization potential are calculated at the level of HF/6-311G and DFT-B3LYP/6-311G exchange level and basis set. The results show good agreement when compared with theoretical and the experimental values. It was found that the ground state energy of the system, gaps energy, electrophilicity, electronegativity and chemical hardness decreased with the increase in the number of acenes ring. From HOMO and LUMO energies, Ionization energies and electron affinity results, they show an improvement compare to the acenes molecules. Pentacene and the predicted molecules exhibit good electronic properties.
format	Conference or Workshop Item
author	Musa, Auwalu Saeed, Mohammad Alam Shaari, Amiruddin
author_facet	Musa, Auwalu Saeed, Mohammad Alam Shaari, Amiruddin
author_sort	Musa, Auwalu
title	Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight
title_short	Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight
title_full	Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight
title_fullStr	Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight
title_full_unstemmed	Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight
title_sort	ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a dft insight
publishDate	2015
url	http://eprints.utm.my/id/eprint/62249/1/AmiruddinShaari2015_GroundStateEnergyElectronicandChemicalProperties.pdf http://eprints.utm.my/id/eprint/62249/
_version_	1643655365376606208
score	13.251813

Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight

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