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- Title
Quantum Chemical Designing of Novel Organic Non-Linear Optical Compounds.
- Authors
Mahmood, Asif; Abdullah, Muhammad Imran; Nazar, Muhammad Faizan
- Abstract
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.
- Subjects
PHENYL compounds; DENSITY functional theory; TRIPHENYLAMINE; ELECTRON donors; NONLINEAR optical materials
- Publication
Bulletin of the Korean Chemical Society, 2014, Vol 35, Issue 5, p1391
- ISSN
0253-2964
- Publication type
Article
- DOI
10.5012/bkcs.2014.35.5.1391