TY - JOUR
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
UR - http://www.scopus.com/inward/record.url?scp=84901418956&partnerID=8YFLogxK
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U2 - 10.1016/j.comptc.2014.04.027
DO - 10.1016/j.comptc.2014.04.027
M3 - Article
AN - SCOPUS:84901418956
SN - 2210-271X
VL - 1042
SP - 23
EP - 34
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -