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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26121
|2 doi
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|a pubmed24n1013.xml
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|a (DE-627)NLM304064084
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|a (NLM)31804728
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|a DE-627
|b ger
|c DE-627
|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Malček, Michal
|e verfasserin
|4 aut
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|a Coordination bonding in dicopper and dichromium tetrakis(μ-acetato)-diaqua complexes
|b Nature, strength, length, and topology
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 04.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a Geometry optimization, energetics, electronic structure, and topology of electron density of dicopper (I) and dichromium (II) tetrakis(μ-acetato)-diaqua complexes are studied focusing on the metal-metal interactions. The performance of broken symmetry (BS) single-determinant ab initio (Hartree-Fock, Møller-Plesset perturbation theory to the second and third orders, coupled clusters singles and doubles) and density functional theory (BLYP, B3LYP, B3LYP-D3, B2PLYP, MPW2PLYP) methods is compared to multideterminant ab initio (CASSCF, NEVPT2) methods as well as to the multipole model of charge density from a single-crystal X-ray diffraction experiment (Herich et al., Acta Cryst. 2018, B74, 681-692). In vacuo DFT geometry optimizations (improper axial water ligand orientation) are compared against the periodic ones. The singlet state is found to be energetically preferred. J coupling of (I) becomes underestimated for all ab initio methods used, when compared to experiment. It is concluded that the strength of the direct M─M interactions correlates closely with the J coupling magnitude at a given level of theory. The double potential well character of (II) and of the dehydrated form of (II) are considered with respect to the Cr─Cr distance. The physical effective bond order of the metal-metal interaction is small (below 0.1 e) in (I) and moderate (0.4 e) in (II). The CASSCF results overestimate the electron density of the metal-metal bond critical point by 20% and 50% in (I) and (II), respectively, when compared to the multipole model. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a QTAIM analysis
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|a electronic structure
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|a metal-metal interaction
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|a paddle-wheel
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|a population analysis
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1 |
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|a Vénosová, Barbora
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Puškárová, Ingrid
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kožíšek, Jozef
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Gall, Marián
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Bučinský, Lukáš
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 7 vom: 15. März, Seite 698-714
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:7
|g day:15
|g month:03
|g pages:698-714
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|u http://dx.doi.org/10.1002/jcc.26121
|3 Volltext
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