A TD-DFT study of the absorption spectra of mono-nitrated fluoranthenes

Kefa K. Onchoke

doi:10.1016/j.comptc.2014.04.027

A TD-DFT study of the absorption spectra of mono-nitrated fluoranthenes

Chemistry and Biochemistry

Producción científica: Article › revisión exhaustiva

Idioma original	English
Páginas (desde-hasta)	23-34
Número de páginas	12
Publicación	Computational and Theoretical Chemistry
Volumen	1042
DOI	https://doi.org/10.1016/j.comptc.2014.04.027
Estado	Published - ago 15 2014

ASJC Scopus Subject Areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.comptc.2014.04.027

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title = "A TD-DFT study of the absorption spectra of mono-nitrated fluoranthenes",

keywords = "HOMO-LUMO gaps, Molecular electrostatic potential, Nitrated fluoranthenes, Nitro group orientation, Singlet excited states, Time-dependent density functional theory",

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

note = "Funding Information: Financial Support from the Stephen F. Austin State University Faculty Research Grants (ORSP # 114110 , # 107552 , and Research minigrants), the Robert A. Welch Foundation Grant Number AN-0008 and the SFASU Chemistry Department are acknowledged. We thank Professor Michael A. Janusa, for practical and personal support. ",

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doi = "10.1016/j.comptc.2014.04.027",

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T1 - A TD-DFT study of the absorption spectra of mono-nitrated fluoranthenes

AU - Onchoke, Kefa K.

N1 - Funding Information: Financial Support from the Stephen F. Austin State University Faculty Research Grants (ORSP # 114110 , # 107552 , and Research minigrants), the Robert A. Welch Foundation Grant Number AN-0008 and the SFASU Chemistry Department are acknowledged. We thank Professor Michael A. Janusa, for practical and personal support.

PY - 2014/8/15

Y1 - 2014/8/15

KW - HOMO-LUMO gaps

KW - Molecular electrostatic potential

KW - Nitrated fluoranthenes

KW - Nitro group orientation

KW - Singlet excited states

KW - Time-dependent density functional theory

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