Metal-Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes

Author(s)

Galembeck, Sergio E. ^[1] ; Caramori, Giovanni F. ^[2] ; Misturini, Alechania ^[2] ; Garcia, Leone C. ^[3] ; Orenha, Renato P. ^[1]

Affiliation

^[1] Univ Sao Paulo, Dept Quim, FFCLRP, BR-14040901 Sao Paulo - Brazil

^[2] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, CP 476, BR-88040900 Florianopolis, SC - Brazil

^[3] Inst Fed Educ Ciencia & Tecnol Santa Catarina, IFSC Campus, BR-88103310 Sao Jose, SC - Brazil

• Document type: Journal article
• Source: Organometallics; v. 36, n. 18, p. 3465-3470, SEP 25 2017.
• Web of Science Citations: 7

Abstract

Cation-pi interactions in a set of ruthenophanes {[}Ru(eta(6)-CnHn)(NH3)(3)](2+) (n = 16, 18, 20, 22, and 24) (1-9), containing multibridged cyclophanes as ligands, including {[}2.2]paracyclophane and its multibridged analogs, {[}2(n)]cyclophanes, are analyzed in terms of SAPTO/TZP and Su-Li EDA analyses. The calculations reveal that the coordination with cation {[}Ru(NH3)(3)](2+) affects the structures of {[}2(n)]ciclophane ligands, mainly the planarity of the coordinating ring. The EDA results show that the gradual addition of ethano bridges in {[}2(n)]cyclophanes tends to strengthen the cation-pi interaction between {[}Ru(NH3)(3)](2+) and {[}2(n)]cydophane. Both Su-Li EDA and SAPTO are in line, suggesting that the cation-pi interactions present a predominant covalent character in complexes 1-9. (AU)

• FAPESP's process: 15/15176-2 - How to tune the Ru-NO coordination bond: insight from Kohn-Sham molecular orbital theory and energy decomposition analyses
• Grantee: Renato Pereira Orenha
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate (Direct)
• FAPESP's process: 11/20351-7 - Computational study of ruthenium-nitosyl compounds
• Grantee: Renato Pereira Orenha
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• FAPESP's process: 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation
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• FAPESP's process: 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site
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