期刊
JOURNAL OF COORDINATION CHEMISTRY
卷 68, 期 4, 页码 599-615出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00958972.2014.996145
关键词
Phenylimidorhenium(V) complex; Schiff-base ligand; Electrochemistry; DFT and TDDFT calculations
资金
- SERB under Department of Science and Technology (DST), India [SR/FT/CS-75/2010]
- University Grants Commission (UGC), New Delhi, India [41-220/2012 (SR)]
Reaction of equimolar trans-[Re(NPh)(PPh3)(2)Cl-3] with H2L, a 1:1 Schiff-base condensate of salicylaldehyde and ethanolamine, in chloroform gives trans-[Re(NPh)(HL)(PPh3)Cl-2] (1a) in good yield. 1a has been characterized by C, H, and N microanalyses, FTIR and UV-vis spectra. The X-ray crystal structure of 1a reveals that it is an octahedral trans-Cl,Cl phenylimidorhenium(V) complex. The rhenium center has an N2OCl2P' coordination sphere. 1a crystallizes in the monoclinic space group P2(1)/c with a=11.2391(5), b=16.4848(7), c=16.3761(8) angstrom, V=3034.0(2) angstrom(3) and Z=4. The electrochemical aspects of 1a have been studied. Electrochemical studies of 1a in dichloromethane show a quasi-reversible Re(V) to Re(VI) oxidation at 1.128V versus Ag/AgCl. This redox potential reasonably matches the calculated redox potential, 1.186V versus Ag/AgCl. Geometry optimization of the trans-Cl,Cl1a vis-a-vis its cis analog, cis-Cl,Cl1b, have been performed at the level of density functional theory (DFT). It is revealed that 1a is more stable than 1b by 21.6 kcal per mole of energy in the gas phase.
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