2011
DOI: 10.1002/poc.1828
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Remote substituent effects on homolytic FeC bond energies of p‐G‐C6H4CH2Fe(CO)2(η5‐C5H5) and p‐G‐C6H4(H)(CN)CFe(CO)2(η5‐C5H5) studied by Hartree–Fock and density functional theory methods

Abstract: In general, both stoichiometric and catalytic reactions of organometallic complexes involve breaking and forming metal-ligand bonds. Therefore, an evaluation of the thermodynamics of such reactions requires the knowledge of metal-ligand bond energies (BDEs). The homolytic Fe-C bond dissociation energies [i.e., DH homo (Fe-C)s] of 12 para-substituted benzyldicarbonyl(h 5 -cyclopentadienyl)iron, p-G-C 6 H 4 CH 2 Fp [1,G ¼ NO 2 , CN, COMe, CO 2 Me, CF 3 , Br, Cl, F, H, Me, MeO, NMe 2 ; Fp¼ (h 5 -C 5 H 5 )(CO) 2 F… Show more

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Cited by 10 publications
(51 citation statements)
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“…The breaking and forming of metal–ligand bonds are recurrent reactions in organometallic chemistry, and accurate estimates of the corresponding bonding energies are essential for the understanding of many processes, ranging from organometallic synthesis to catalysis, surface chemistry, photophysics, and photochemistry . Despite the development of a range of techniques for probing metal–ligand bond energy information, both in solution and in the gas phase, the amassed library of organometallic bond energies remains extremely limited . In the last few years, density functional theory (DFT) has become a very popular computational method for the calculation of a number of molecular properties.…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…The breaking and forming of metal–ligand bonds are recurrent reactions in organometallic chemistry, and accurate estimates of the corresponding bonding energies are essential for the understanding of many processes, ranging from organometallic synthesis to catalysis, surface chemistry, photophysics, and photochemistry . Despite the development of a range of techniques for probing metal–ligand bond energy information, both in solution and in the gas phase, the amassed library of organometallic bond energies remains extremely limited . In the last few years, density functional theory (DFT) has become a very popular computational method for the calculation of a number of molecular properties.…”
Section: Introductionmentioning
confidence: 99%
“…Thermodynamic studies to so important FpR complexes are notably scarce . In our laboratory, para‐substituted anilinyldicarbonyl(η 5 ‐cyclopentadienyl)iron [ p ‐G‐C 6 H 4 NH(η 5 ‐C 5 H 5 )Fe(CO) 2 , abbreviated as p ‐G‐C 6 H 4 NHFp ( 1 )] and para‐substituted α‐acetylanilinyldicarbonyl(η 5 ‐cyclopentadienyl)iron [ p ‐G‐C 6 H 4 N(COMe)(η 5 ‐C 5 H 5 )Fe(CO) 2 , abbreviated as p ‐G‐C 6 H 4 N(COMe)Fp ( 2 ), where G = NO 2 , CN, COMe, CO 2 Me, CF 3 , Br, Cl, F, H, Me, MeO, and NMe 2 ] complexes were studied as models for the Fp–N bond heterolysis (Fig.…”
Section: Introductionmentioning
confidence: 99%
“…The quantitative understanding of molecular bond energies is one of the “grand quests” in chemistry. Unfortunately, the experimental determination of metal–ligand bond dissociation energy (BDEs) in organometallic complexes is often difficult . Density functional theory (DFT), however, has proven to be a powerful alternative in this effort, especially after the development of nonlocal and hybrid DFT methods.…”
Section: Introductionmentioning
confidence: 99%
“…However, there are scarce reports on the Fe‐N bond energy in Fp compounds . Methods described by Venimadhavan et al ., Borderwell et al .…”
Section: Introductionmentioning
confidence: 99%
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