Theoretical study of static (Hyper)polarizabilities of twisted intramolecular charge transfer chromophores

✍ Scribed by Liuxia Liu; Ying Xue; Xin Wang; Xiang Chu; Mingli Yang

• Book ID: 104577222
• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 232 KB
• Volume: 112
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.23087

✦ Synopsis

Abstract

Density functional theory calculations are performed to study the (hyper)polarizabilities of a series of planar and twisted intramolecular charge transfer molecules (tictoids) with different electron‐donating and electron‐withdrawing groups. Both similarity and difference between the planar and twisted molecules are noted in their (hyper)polarizability variation with respect to substituent and solvent dielectric constant. When compared with dramatic enhancements resulting from geometry twist and solvent effect, substitution to D/A pairs leads to relatively moderate variation in (hyper) polarizability. In addition, tictoids with different substituents may exhibit different solvent effects in their hyperpolarizability magnitudes. Our calculations suggest that the nonlinear optical response of the tictoids could be tuned by appropriately selecting the donor/acceptor pairs and solvents. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012