DFT/TD-DFT investigation of optical absorption spectra, electron affinities, and ionization potentials of mono-nitrated benzanthrones

Kefa K. Onchoke

doi:10.1016/j.comptc.2010.09.007

DFT/TD-DFT investigation of optical absorption spectra, electron affinities, and ionization potentials of mono-nitrated benzanthrones

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	40-50
Number of pages	11
Journal	Computational and Theoretical Chemistry
Volume	963
Issue number	1
DOIs	https://doi.org/10.1016/j.comptc.2010.09.007
State	Published - Jan 2011

ASJC Scopus Subject Areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Keywords

Absorption spectra, Electron affinities
Ionization potentials
LUMO energies
Nitrated benzanthrones
TDDFT

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10.1016/j.comptc.2010.09.007

Cite this

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title = "DFT/TD-DFT investigation of optical absorption spectra, electron affinities, and ionization potentials of mono-nitrated benzanthrones",

keywords = "Absorption spectra, Electron affinities, Ionization potentials, LUMO energies, Nitrated benzanthrones, TDDFT",

author = "Onchoke, {Kefa K.}",

year = "2011",

month = jan,

doi = "10.1016/j.comptc.2010.09.007",

language = "English",

volume = "963",

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T1 - DFT/TD-DFT investigation of optical absorption spectra, electron affinities, and ionization potentials of mono-nitrated benzanthrones

AU - Onchoke, Kefa K.

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KW - Absorption spectra, Electron affinities

KW - Ionization potentials

KW - LUMO energies

KW - Nitrated benzanthrones

KW - TDDFT

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DO - 10.1016/j.comptc.2010.09.007

M3 - Article

AN - SCOPUS:80052949028

SN - 2210-271X

VL - 963

SP - 40

EP - 50

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

IS - 1

ER -

DFT/TD-DFT investigation of optical absorption spectra, electron affinities, and ionization potentials of mono-nitrated benzanthrones

ASJC Scopus Subject Areas

Keywords

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