Density Functional Theory Predictions of the Nonlinear Optical (NLO) Properties in Triphenylamine based α-Cyanocinnamic Acid Compounds: Effect of Fluorine on NLO Response

  • Muhammad Ramzan Saeed Ashraf Janjua Janjua King Fahd University of Petroleum and Minerals (KFUPM) Dhahran 31261 P.O Box 5048, Kingdom of Saudi Arabia
Keywords: DFT, Nonlinear Optics, Molecular modeling


In this study, the energy gaps, second-order nonlinear optical (NLO) properties and dipole polarizabilities of triphenylamine based α-cyanocinnamic acid acetylene derivatives have been investigated via using time-dependent density functional response theory. These compounds were designed theoretically by fluorine (F) atom substitution at different positions of phenyl ring end of the α-cyanocinnamic acid segment. The results have indicated that the systems substituted by fluorine show remarkable NLO second-order response, especially D4 system with computed static second-order polarizability (βtot) of 70537.95 (a.u). Hence, these materials have the likelihood to be an excellent second-order nonlinear optical (NLO) materials. The βtot value suggests that along the x-axis the charge transfer (CT) from triphenylamine to α-cyanocinnamic acid (D-A) plays a key role in NLO response; whereas α-cyanocinnamic acid acts as an acceptor (A) and triphenylamine acts as a donor (D) in all the studied systems. Incorporation of an electron acceptor (F) at the phenyl ring end of the α-cyanocinnamic acid segment increases the computed βtot values. The present investigation therefore provides an important insight into the remarkably greater NLO properties of α-cyanocinnamic acid and triphenylamine attached via acetylene.

Author Biography

Muhammad Ramzan Saeed Ashraf Janjua Janjua, King Fahd University of Petroleum and Minerals (KFUPM) Dhahran 31261 P.O Box 5048, Kingdom of Saudi Arabia
Dr. Muhammad Ramzan Saeed Ashraf Janjua is currently serving as Assistant Professor at KFUPM (Chemistry Department). He earned his Ph.D. (Physical Chemistry) in 2010 from NENU, China. His research was based on the computational modeling of functional, inorganic-organic hybrid materials which stand out for their remarkable nonlinear optical properties. In 2010, he joined University of Sargodha, Pakistan as Assistant Professor (Currently on Ex-Pakistan Extra-Ordinary Leave) and in the meantime he completed his one year Post-Doc (2011-2012) from University of Coimbra Portugal. He is a Visiting Research Scientist at Chinese Academy of Sciences since 2014. He has also won the Best Research Paper Award by HEC, Pakistan for the year 2012 (M.R.S.A. Janjua, Inorg. Chem. 51 (2012), 11306-11314). He is an author of more than 40 publications printed in world's leading scientific societies e.g., ACS, RSC, Wiley, and Elsevier. 


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