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

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

UR - http://www.scopus.com/inward/citedby.url?scp=84901418956&partnerID=8YFLogxK

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 -