Effect of Carbonyl Group Position on the NLO Properties of Chalcones

Chalcone derivatives are well known for blue-green light transmittance, second Harmonic generation and third order NLO effects. For optoelectronics and photonic applications organic molecules exhibiting high NLO properties with good thermal and chemical stability are required in the present scenario. We have designed six molecules of Donors/acceptors substituted chalcones with carbonyl group near and way from Donor/Acceptor group. The computational results clearly suggest that the molecular planarity is greatly affected by the type of the design of NLO molecules. The present study reveals the effect of Carbonyl group position on the NLO properties of chalcones. The role of Carbonyl group position and Donor/acceptor group on the molecular planarity, ICT and ?o are presented in this article. The value of ?o increases when the carbonyl group substitution is i) near the acceptor group and ii) away from donor group.