Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands
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| 024 | 7 | 0 | |a 10.1007/s00894-014-2546-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2546-4 | ||
| 245 | 0 | 0 | |a Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands |h [Elektronische Daten] |c [Xiaozhen Gao, Nan Li, R. King, Henry Schaefer III] |
| 520 | 3 | |a Theoretical studies predict the lowest energy structures of the binuclear cyclopentadienylrhenium hydrides Cp2Re2H n (Cp = η5-C5H5; n = 4, 6, 8) to have a central doubly bridged Re2(μ-H)2 unit with terminal η5-Cp rings and the remaining hydrides as terminal ligands. However, the lowest energy Cp2Re2H2 structure by more than 12kcalmol−1 has one terminal η5-Cp ring, a bridging η3,η2-Cp ring, and two terminal hydride ligands bonded to the same Re atom. The lowest energy hydride-free Cp2Re2 structure is a perpendicular structure with two bridging η3,η2-Cp rings. The previously predicted bent singlet Cp2Re2 structure with terminal η5-Cp rings and a formal Re-Re sextuple bond lies ∼37kcalmol−1 above this lowest energy (η3,η2-Cp)2Re2 structure. The thermochemistry of the CpReH n and Cp2Re2H n systems is consistent with the reported synthesis of the permethylated derivatives Cp*ReH6 and Cp*2Re2H6 (Cp* = η5-Me5C5) as very stable compounds. Additionally, natural bond orbital analysis, atoms-in-molecules and overlap population density-of-state in AOMIX were applied to present the existence of rhenium-rhenium multiple bonds. Graphical Abstract The lowest energy Cp2Re2H n (Cp = η5-C5H5; n = 4, 6, 8) structures have a central doubly bridged Re2(μ-H)2 unit. However, the lowest Cp2Re2H2 structure by more than 12kcalmol−1 has one terminal η5-Cp ring, a bridging η3,η2-Cp ring, and two terminal hydride ligands bonded to the same Re atom. The lowest energy hydride-free Cp2Re2 structure is a perpendicular structure with two bridging η3,η2-Cp rings | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Binuclear rhenium hydrides |2 nationallicence | |
| 690 | 7 | |a Thermochemistry |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 700 | 1 | |a Gao |D Xiaozhen |u School of Mechatronical Engineering, Beijing Institute of Technology, 100081, Beijing, China |4 aut | |
| 700 | 1 | |a Li |D Nan |u School of Mechatronical Engineering, Beijing Institute of Technology, 100081, Beijing, China |4 aut | |
| 700 | 1 | |a King |D R. |u Department of Chemistry and Center for Computational Chemistry, University of Georgia, Cedar Street, 30602, Athens, Georgia, USA |4 aut | |
| 700 | 1 | |a Schaefer III |D Henry |u Department of Chemistry and Center for Computational Chemistry, University of Georgia, Cedar Street, 30602, Athens, Georgia, USA |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/1(2015-01-01), 1-16 |x 1610-2940 |q 21:1<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2546-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-014-2546-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gao |D Xiaozhen |u School of Mechatronical Engineering, Beijing Institute of Technology, 100081, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Nan |u School of Mechatronical Engineering, Beijing Institute of Technology, 100081, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a King |D R. |u Department of Chemistry and Center for Computational Chemistry, University of Georgia, Cedar Street, 30602, Athens, Georgia, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Schaefer III |D Henry |u Department of Chemistry and Center for Computational Chemistry, University of Georgia, Cedar Street, 30602, Athens, Georgia, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/1(2015-01-01), 1-16 |x 1610-2940 |q 21:1<1 |1 2015 |2 21 |o 894 | ||