Quantum Chemical Design for Enhanced Second-Order NLO Response of Terpyridine-Substituted Hexamolybdates

✍ Scribed by Muhammad Ramzan Saeed Ashraf Janjua; Wei Guan; Likai Yan; Zhong-Min Su; Abdul Karim; Jamshed Akbar

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 617 KB
• Volume: 2010
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/ejic.201000428

✦ Synopsis

A dramatic increase in the second-order nonlinear optical (NLO) response of terpyridine-substituted hexamolybdates has been observed from 886.55 ϫ 10 -30 esu (system 1) to 4622.92 ϫ 10 -30 esu (system 7). The dipole polarizabilities and second-order nonlinear optical (NLO) properties of terpyridine derivatives of hexamolybdates have been investigated by using time-dependent density functional theory (TDDFT). The quantum mechanical design suggests that [Mo 6 O 18 (N 4 C 25 H 14 (CF 3 ) 2 (CN) 2 )] 2-(system 7) is the best