Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes

Darhovskii, M. B.; Razumov, Michael G.; Pletnev, I. V.; Tchougréeff, Andreì L.

doi:10.1002/qua.10211

Cited by 12 publications

(32 citation statements)

References 33 publications

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“…The key point for incorporation of transition metal ions (TMIs) into MM is to estimate the energy of the d ‐shell as a function of the ligand sphere's composition and geometry. In this section we review the working approximation based on the EHCF(L) theory,9 performing this task and the EHCF(L)/MM junction procedure for the MMGK version of the MM method.…”

Section: Hybrid Ehcf(l)/mm Modelmentioning

confidence: 99%

“…In ref. 9 a combination of the local version (ref. 10) of the EHCF method [EHCF(L)] with the special version of the MM scheme—MMGK procedure11, 12—has been proposed and implemented with parameters estimated for a series of Fe(II) complexes with nitrogen‐containing ligands.…”

Section: Introductionmentioning

confidence: 99%

“…10) of the EHCF method [EHCF(L)] with the special version of the MM scheme—MMGK procedure11, 12—has been proposed and implemented with parameters estimated for a series of Fe(II) complexes with nitrogen‐containing ligands. In this article, we report on further improvements of the approach9 and on application of the hybrid method to studying the geometry of a series of Fe(II) complexes extended and optimized with use of a procedure different from that of ref. 9.…”

Section: Introductionmentioning

confidence: 99%

“…In this article, we report on further improvements of the approach9 and on application of the hybrid method to studying the geometry of a series of Fe(II) complexes extended and optimized with use of a procedure different from that of ref. 9. A sufficient point is that the complexes considered here have different values of the ground‐state total spin.…”

Section: Introductionmentioning

confidence: 99%

“…The article is organized as follows: In the next section we briefly review the basic features of the EHCF(L) method,6, 9, 10 allowing us to determine the crystal field in terms of the Green's function of the lone pairs of the ligands bound to the metal atom. It is shown that the Green's function can be divided into separate contributions from the lone pairs of the free ligands with perturbative corrections coming from the Coulomb interaction of each ligand with the rest of the complex.…”

Section: Introductionmentioning

confidence: 99%

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Low‐ and high‐spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics

2003

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A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) combined with the Gillespie-Kepert version of molecular mechanics (MM). It is a special version of the hybrid quantum/MM approach. The MM part is responsible for representing the whole molecule, including ligand atoms and metal ion coordination sphere, but leaving out the effects of the d-shell. The quantum mechanical EHCF part is limited to the metal ion d-shell. The method reproduces with reasonable accuracy geometry and spin states of the Fe(II) complexes with monodentate and polydentate aromatic ligands with nitrogen donor atoms. In this setting a single set of MM parameters set is shown to be sufficient for handling all spin states of the complexes under consideration.

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Section: Hybrid Ehcf(l)/mm Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Low‐ and high‐spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics

2003

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DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment

Deeth

Fey²,

Williams-Hubbard

2004

J Comput Chem

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The ligand field molecular mechanics (LFMM) model, which incorporates the ligand field stabilization energy (LFSE) directly into the potential energy expression of molecular mechanics (MM), has been implemented in the "chemically aware" molecular operating environment (MOE) software package. The new program, christened DommiMOE, is derived from our original in-house code that has been linked to MOE via its applications programming interface and a number of other routines written in MOE's native scientific vector language (SVL). DommiMOE automates the assignment of atom types and their associated parameters and popular force fields available in MOE such as MMFF94, AMBER, and CHARMM can be easily extended to provide a transition metal simulation capability. Some of the unique features of the LFMM are illustrated using MMFF94 and some simple [MCl)]2- and [Ni(NH3)n]2+ species. These studies also demonstrate how density functional theory calculations, especially on experimentally inaccessible systems, provide important data for designing improved LFMM parameters. DommiMOE treats Jahn-Teller distortions automatically, and can compute the relative energies of different spin states for Ni(II) complexes using a single set of LFMM parameters.

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MOLECULAR MODELLING OF METAL COMPLEXES WITH OPEN d-SHELL

Eeff

Darkhovskii

2006

Progress in Theoretical Chemistry and Physics

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Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes

Cited by 12 publications

References 33 publications

Low‐ and high‐spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics

Low‐ and high‐spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics

DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment

MOLECULAR MODELLING OF METAL COMPLEXES WITH OPEN d-SHELL

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