Main-group metal cyclophane complexes with high coordination numbers. Issue 51 (20th August 2020)

• Record Type: Journal Article
• Authors: Altaf, Yasir; Yar, Muhammad; Hashmi, Muhammad Ali
• Is Part Of: RSC advances. Volume 10:Issue 51(2020)
• Page Start: 30796
• Page End: 30805
• Publication Date: 2020-08-20
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d0ra05303a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Investigation of the complexation of main-group metal-cations with [2.2.2] para cyclophane and deltaphane. Abstract : Density functional theory calculations using the PBE0-D3BJ hybrid functional have been employed to investigate the complexation of main-group metal-cations with [2.2.2] para cyclophane and deltaphane. Geometry optimization under symmetry constraints was performed to observe the mode of coordination that a metal-cation adopts when it resides inside the cyclophane cavity. Thermodynamic properties were investigated to note the trends of stability along a group of metals. To further investigate the bonding properties, Morokuma–Ziegler energy decomposition analysis, natural bond orbital analysis and Bader's analysis were employed. It was observed that most of the main-group metal complexes with cyclophanes prefer an η 6 η 6 η 6 coordination mode where the metal-cation sits in the centre of the cyclophane cavity. There is an increased thermodynamic stability in [2.2.2] para cyclophane complexes compared to their deltaphane analogues while the reverse is true regarding the strength of coordination based on interaction energy.