The effect of ring sizes and alkali metal cations on interaction energy, charge transfer and nonlinear optical properties of crown ether derivatives. Issue 38 (30th March 2015)

• Record Type: Journal Article
• Authors: Gao, Ying; Zhong, Rong-Lin; Xu, Hong-Liang; Sun, Shi-Ling; Su, Zhong-Min
• Is Part Of: RSC advances. Volume 5:Issue 38(2015)
• Page Start: 30107
• Page End: 30119
• Publication Date: 2015-03-30
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra01145k
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : A series of the crown ethers are designed to explore the effect of ring sizes and the nature of alkali metal cations doping on the interaction energy, charge transfer and nonlinear optical property. Abstract : In 2003, a novel compound2 containing the benzo-15-crown-5 moiety was synthesized and described. In the present work, we have designed two compounds1 (benzo-12-crown-4) and3 (benzo-18-crown-6) on the basis of compound2 . Further, nine configurationsN*M ( N = 1, 2 and 3; M = Li +, Na + and K + ) are designed by the compounds1, 2 and3 complexing alkali metal cations. Density functional calculation is performed to investigate the effect of ring size and the nature of the alkali metal cations on the interaction energy, charge transfer and nonlinear optical properties. The results indicate that the interaction energy ofN*M depends on both the ring size and the nature of the alkali metal cations. Moreover, the amount of net charge transfer is related to the diameters of the alkali metal cations. In addition, the calculated nonlinear optical properties reveal that compound2 has the largest first hyperpolarizability among the three compounds1, 2 and3 . However, the alkali metal cations give rise to different effects on the nonlinear optical properties. Significantly, the order of the first hyperpolarizability can be explained by the transition energy and the dipole moment variation within the two-state approximation.