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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 5
BKCSDE 35(5)
May 20, 2014 

Quantum Chemical Designing of Novel Organic Non-Linear Optical Compounds
Asif Mahmood*, Muhammad Imran Abdullah, Muhammad Faizan Nazar
Polarizability, Hyperpolarizability, TC4, Density functional theory
In the present study, ten metal free non-linear optical (NLO) compounds have been designed. These compounds have designed by structural modification of (2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4). Density functional theory was used for structure optimization and determination of photo-physical properties. These compounds contain triphenylamine as electron-donor and cyanoacrylic acid as acceptor. Five π-spacers are used to connect the donor and acceptor. Two auxiliary donors are also used to assist the donor. Results of this study indicate that stronger electron-donating auxiliary groups and longer π- conjugation enhance NLO response. Major absorption peaks of all systems were in the visible region. These absorption peaks are associated with the π-π* transitions of the entire molecule. From calculations it is clear that all system will be good NLO material. The present calculations will provide new ways for experimentalists to synthesize high-performance NLO material.
1391 - 1396
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