Electronic Properties, IR and NMR Spectra of Pentacene and Some of Derivatives

DhiaHamdi Al-Amiedy, Zeyad Adnan Saleh, RajaaKhedir Al-Yasari, BasimHatim Al-Zaidi

Abstract


The optimization structure, electronic properties such as ionization potential, electron affinity, electronegativity, hardness, and electrophilic , IR spectra, and NMR spectroscopy are calculated of pentacene and tetrachloropentacene molecules with substitution chloride for hydrogen atoms in difference positions, study NMR spectrum is very important in medicine application.

Keywords


Electronic properties; ionization potential; electron affinity; electronegativity; hardness; electrophonic; IR spectra; NMR spectra

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Copyright (c) 2014 DhiaHamdi Al-Amiedy, Zeyad Adnan Saleh, RajaaKhedir Al-Yasari, BasimHatim Al-Zaidi

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