US EPA

1554191 

Book/Book Chapter 

A DFT Study of the Optical Properties of the Derivatives of 4-Phenylethynyl-1,8-naphthalimide 

Li, Jie; Jin, R 

2011 

Lecture Notes in Information Technology 

7 

168-173 

WOS:000310814100032 

Theoretical investigations have been performed to explore
the structural, optica electronic, charge transport, and stability properties of 4-
phenylethynyl-1,8-naphthalimide (PEN1 and its derivatives using DFT and TD-DFT approaches. The
calculation results suggest that bot absorption and fluorescence wavelengths of derivatives of
PEN1 have bathochromic shifts compared with those of PEN1. The -CN and -NO2 substituted
derivatives show the most intensive spectrum among the derivatives under investigation. The PEN1
and its substituted derivatives PENn (n = 1-6 may be used as good candidates for hole transport
and luminescent materials. The PEN1 and its -CH and -OCH3 substituted derivatives are expected to
be the promising candidates for electron transport materials. Furthermore, the -OCH3 substituted
derivative is promising ambipolar charge transport material for organic light emitting diodes as
well. 

4-Phenylethynyl-1,8-naphthalimide; Absorption and fluorescent spectrum; Reorganization energy; Absolute hardness; Polarized continuum model