A Simple New Structural Force Field for the Computation of Linear Metallocenes

Comba, Peter; Gyr, Thomas

doi:10.1002/(sici)1099-0682(199910)1999:10<1787::aid-ejic1787>3.0.co;2-i

Cited by 8 publications

(3 citation statements)

References 53 publications

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“…Terms for out-of-plane deformation, electrostatic interactions and hydrogen bonding were excluded in the present study. Atom type labels for the organic components of the systems were assigned according to the previously published atom types [28][29][30][36][37][38][39][40][41][42][43], new atom types were assigned as illustrated in the Supplementary material, Fig. S1.…”

Section: Force Field Developmentmentioning

confidence: 99%

A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals

Comba

Daubinet

Martin

et al. 2006

Journal of Organometallic Chemistry

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Section: Force Field Developmentmentioning

confidence: 99%

A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals

Comba

Daubinet

Martin

et al. 2006

Journal of Organometallic Chemistry

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“…For these calculations, all structural parameters were adjusted to obtain the fully optimized structures. Another theoretical study of torsional barriers on a similar type of diferrocenyl complex, 1,1‘-di- tert -butylferrocene, indicated that the heights of the torsional barriers are very sensitive to the substituent groups. , The addition of bulky substituent groups tends to raise the torsional energy barrier of the complex, sometimes restricting it to only one energetically favorable conformer. For the dimethylferrocene complex, which has less sterically hindering substituents, several different conformers could exist in the gas phase, with similar populations.…”

Section: Introductionmentioning

confidence: 99%

Microwave Spectroscopy Measurements of Rotational Spectra and DFT Calculations for Two Distinct Structural Isomers of 1,1‘-Dimethylferrocene

2003

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Microwave spectra were obtained for two distinct structural isomers of 1,1'-dimethylferrocene, an eclipsed synperiplanar isomer (phi = 0 degrees, the E0 isomer), with A = 1176.9003(2) MHz, B = 898.3343(2) MHz, C = 668.7469(2) MHz, and an eclipsed synclinal isomer (phi = 72 degrees, the E72 isomer) with A = 1208.7117(14) MHz, B = 806.4101(12) MHz, and C = 718.7179(8) MHz. The b-dipole, asymmetric-top spectra of both structural isomers were measured in the frequency range of 5-12 GHz using a Flygare-Balle type of spectrometer. A very good fit to observed transitions, with small distortion constants, was obtained for the E0 conformer, indicating that this conformer is nearly rigid. The deviations obtained in a similar least-squares fit for the E72 confomer are significantly larger, indicating possible fluxional behavior for this conformer. In addition, 7 out of the 26 transitions observed for the E72 isomer conformer clearly exhibit very small splittings, giving further evidence for internal motion. DFT calculations for the different possible conformations of 1,1'- dimethylferrocene arising from rotation of one methyl cyclopentadienyl ligand relative to the other about the nominal C5 axis by an angle phi (dihedral angle) were performed using the B3PW91 functional. The calculations converged and were optimized for five structures on this torsional potential energy surface corresponding to different dihedral angles phi; three yielded energy minima, and two gave energy maxima, corresponding to transition states. The experimental results are in very good agreement with the results of the DFT calculations.

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“…The atom type labels were assigned according to the published atom types. 33,34,[52][53][54][55][56][57][58][59][60] As a basis, the well-established MOMEC force field 35 was taken and supplemented with parameters for stretches, bends and torsions between not yet parameterized atom types. Details on the parameter optimization program are discussed in ref.…”

Section: Methodsmentioning

confidence: 99%

Dinuclear Zn^II and mixed Cu^II–Zn^II complexes of artificial patellamides as phosphatase models

et al. 2016

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The patellamides (cyclic pseudo-octapeptides) are produced by Prochloron, a symbiont of the ascidians, marine invertebrate filter feeders. These pseudo-octapeptides are present in the cytoplasm and a possible natural function of putative metal complexes of these compounds is hydrolase activity, however the true biological role is still unknown. The dinuclear Cu complexes of synthetic patellamide derivatives have been shown in in vitro experiments to be efficient hydrolase model catalysts. Many hydrolase enzymes, specifically phosphatases and carboanhydrases, are Zn-based enzymes and therefore, we have studied the Zn and mixed Zn/Cu solution chemistry of a series of synthetic patellamide derivatives, including solution structural and computational work, with the special focus on model phosphatase chemistry with bis-(2,4-dinitrophenyl)phosphate (BDNPP) as the substrate. The Zn complexes of a series of ligands are shown to form complexes of similar structure and stability compared to the well-studied Cu analogues and the phosphatase reactivities are also similar. Since the complex stabilities and phosphatase activities are generally a little lower compared to those of Cu and since the concentration of Zn in Prochloron cells is slightly smaller, we conclude that the Cu complexes of the patellamides are more likely to be of biological importance.

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A Simple New Structural Force Field for the Computation of Linear Metallocenes

Cited by 8 publications

References 53 publications

A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals

A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals

Microwave Spectroscopy Measurements of Rotational Spectra and DFT Calculations for Two Distinct Structural Isomers of 1,1‘-Dimethylferrocene

Dinuclear Zn^II and mixed Cu^II–Zn^II complexes of artificial patellamides as phosphatase models

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A Simple New Structural Force Field for the Computation of Linear Metallocenes

Cited by 8 publications

References 53 publications

A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals

A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals

Microwave Spectroscopy Measurements of Rotational Spectra and DFT Calculations for Two Distinct Structural Isomers of 1,1‘-Dimethylferrocene

Dinuclear ZnII and mixed CuII–ZnII complexes of artificial patellamides as phosphatase models

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Dinuclear Zn^II and mixed Cu^II–Zn^II complexes of artificial patellamides as phosphatase models