NDLI: Modeling of multifunctional donor-bridge-acceptor 4,6-di(thiophen-2-yl)pyrimidine derivatives: a first principles study.

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Modeling of multifunctional donor-bridge-acceptor 4,6-di(thiophen-2-yl)pyrimidine derivatives: a first principles study.

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Modeling of multifunctional donor-bridge-acceptor 4,6-di(thiophen-2-yl)pyrimidine derivatives: a first principles study.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Irfan, Ahmad Al-Sehemi, Abdullah G. Al-Assiri, Mohammad Sultan
Description	Country affiliation: Saudi Arabia Author Affiliation: Irfan A ( Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia. irfaahmad@gmail.com)
Abstract	We have modeled multifunctional compounds by pi-elongation and push-pull strategy from the 4,6-di(thiophen-2-yl)pyrimidine. The ground state geometries have been optimized by density functional theory while excited state geometries were optimized by time dependent density functional theory (TDDFT). Structure-property relationship, electronic, optical and charge transfer properties (ionization potential, electron affinity and reorganization energies) were computed and discussed. By TDDFT absorption and emission have been calculated. The computed parameters were compared with available experimental data. The long-range corrected functional (LC-BLYP) is overestimating the highest occupied and lowest unoccupied molecular orbital energies, energy gaps while underestimating the absorption and fluorescence wavelengths. The B3LYP is good to reproduce the experimental data. The intra-molecular charge transfer has been observed from highest occupied molecular orbitals to lowest unoccupied molecular orbitals. The strong electron withdrawing and electron donor groups efficiently reduce the energy gaps. The decrease injection barrier and smaller reorganization energies are revealing that our designed derivatives would be efficient hole as well as electron transfer materials. These derivatives would be good light emitters e.g. blue, green, orange, red and near IR. The predicted values showed that the designed derivatives would be efficient for the organic field effect transistors, photovoltaics and light emitters.
File Format	HTM / HTML
ISSN	10933263
Journal	Journal of Molecular Graphics and Modelling
Volume Number	44
e-ISSN	18734243
Language	English
Publisher	Elsevier
Publisher Date	2013-07-01
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Models, Chemical Pyrimidines Chemistry Electrons Models, Molecular Molecular Conformation Thermodynamics Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry

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