The second-harmonic generation intensification derived from localization conjugated π-orbitals in O22−. Issue 12 (17th January 2018)

• Record Type: Journal Article
• Authors: Song, Yunxia; Luo, Min; Liang, Fei; Ye, Ning; Lin, Zheshuai
• Is Part Of: Chemical communications. Volume 54:Issue 12(2018)
• Page Start: 1445
• Page End: 1448
• Publication Date: 2018-01-17
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c7cc08863a
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Polar, non-centrosymmetric K3 [V(O2 )2 O]CO3 consists of two different types of π-orbitals anionic groups (delocalized (CO3 ) 2− groups and localized (O2 ) 2− groups) and d 0 cation V 5+, which exhibited a very strong SHG response about 20 times that of KH2 PO4 (KDP). Abstract : Molecular construction with π-conjugated groups is a favorable strategy to discover superior nonlinear optical (NLO) materials. Herein, a novel vanadium-carbonate compound K3 [V(O2 )2 O]CO3 (KVCO), which combines two different π-orbital groups, delocalized (CO3 ) 2− π-orbital groups and localized (O2 ) 2− π-orbital groups, was synthesized. Benefiting from the well-arranged [V(O2 )2 OCO3 ] unit and dual-synergistic π–d–π interaction, KVCO has the largest second harmonic generation (SHG) effect (about 20 times that of KDP) among the current carbonate NLO materials. Moreover, first-principles calculation elucidated the coupling enhancement mechanism between (CO3 ) 2−, (O2 ) 2− and VO n groups.