Electrochemical Reduction of CO 2 Catalyzed by Re(pyridine-oxazoline)(CO) 3 Cl Complexes

Nganga, John K.; Samanamu, Christian R.; Tanski, Joseph M.; Pacheco, Carlos; Saucedo, Cesar; Batista, Victor S.; Grice, Kyle A.; Ertem, Mehmed Z.; Angeles-Boza, Alfredo M.

doi:10.1021/acs.inorgchem.6b02384

Electrochemical Reduction of CO ₂ Catalyzed by Re(pyridine-oxazoline)(CO) ₃ Cl Complexes

Journal Article · Thu Mar 09 00:00:00 UTC 2017 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.6b02384· OSTI ID:1349563

Nganga, John K. ^[1]; Samanamu, Christian R. ^[1]; Tanski, Joseph M. ^[2]; ^[1]; Saucedo, Cesar ^[3]; ^[4]; Grice, Kyle A. ^[3]; Ertem, Mehmed Z. ^[5]; ^[1]

Univ. of Connecticut, Storrs, CT (United States). Dept. of Chemistry
Vassar College, Poughkeepsie, NY (United States). Dept. of Chemistry
DePaul Univ., Chicago, IL (United States). Dept. of Chemistry
Yale Univ., New Haven, CT (United States). Dept. of Chemistry
Yale Univ., New Haven, CT (United States). Dept. of Chemistry; Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Division

In a series of rhenium tricarbonyl complexes coordinated by asymmetric diimine ligands containing a pyridine moiety bound to an oxazoline ring were synthesized, structurally and electrochemically characterized, and screened for CO₂ reduction ability. We reported complexes are of the type Re(N-N)(CO)₃Cl, with N-N = 2-(pyridin-2-yl)-4,5-dihydrooxazole (1), 5-methyl-2-(pyridin-2-yl)-4,5-dihydrooxazole (2), and 5-phenyl-2-(pyridin-2-yl)-4,5-dihydrooxazole (3). The electrocatalytic reduction of CO₂ by these complexes was observed in a variety of solvents and proceeds more quickly in acetonitrile than in dimethylformamide (DMF) and dimethyl sulfoxide (DMSO). The analysis of the catalytic cycle for electrochemical CO₂ reduction by 1 in acetonitrile using density functional theory (DFT) supports the C–O bond cleavage step being the rate-determining step (RDS) (ΔG^‡ = 27.2 kcal mol^–1). Furthermore, the dependency of the turnover frequencies (TOFs) on the donor number (DN) of the solvent also supports that C–O bond cleavage is the rate-determining step. Moreover, the calculations using explicit solvent molecules indicate that the solvent dependence likely arises from a protonation-first mechanism. Unlike other complexes derived from fac-Re(bpy)(CO)₃Cl (I; bpy = 2,2'-bipyridine), in which one of the pyridyl moieties in the bpy ligand is replaced by another imine, no catalytic enhancement occurs during the first reduction potential. Remarkably, catalysts 1 and 2 display relative turnover frequencies, (i_cat/i_p)², up to 7 times larger than that of I.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0001059

OSTI ID:: 1349563

Report Number(s):: BNL--113673-2017-JA; KC0304030

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 6 Vol. 56; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Solvent control of electronic distribution in the MLCT excited states of ((bpy)(CO) sub 3 Re sup I (4,4 prime -bpy)Re sup I (CO) sub 3 (bpy)) sup 2+

Journal Article · Thu Feb 07 04:00:00 UTC 1991 · Journal of Physical Chemistry; (United States) · OSTI ID:5201872

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

CCDC 1549096: Experimental Crystal Structure Determination: YARBOL : tricarbonyl-chloro-(2-(4,5-dihydro-1,3-oxazol-2-yl)pyridine)-rhenium benzene solvate Nganga, John; Samanamu, Christian; Tanski, Joseph https://doi.org/10.5517/ccdc.csd.cc1nzyvf The current record is supplemented by this dataset	dataset	May 2017
CCDC 1549097: Experimental Crystal Structure Determination: YARBUR : tricarbonyl-chloro-(2-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine)-rhenium Nganga, John; Samanamu, Christian; Tanski, Joseph https://doi.org/10.5517/ccdc.csd.cc1nzywg The current record is supplemented by this dataset	dataset	May 2017
CCDC 1549098: Experimental Crystal Structure Determination: YARHAD : tricarbonyl-chloro-(2-(5-phenyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine)-rhenium Space Group: P 21/n (14), Cell: a 8.7276(4)Å b 11.4260(5)Å c 18.1290(7)Å, α 90.00° β 102.4190(10)° γ 90.00° Nganga, John K.; Samanamu, Christian R.; Tanski, Joseph M. https://doi.org/10.5517/ccdc.csd.cc1nzyxh The current record is supplemented by this dataset	dataset	May 2017