Repozytorium Uniwersytetu Jagiellońskiego

Analysis of the bonding between two M(μ-NAr^{#}) monomers in the dimeric metal(II) imido complexes {M(μ-NAr^{#})}_{2} [M = Si, Ge, Sn, Pb; Ar^{#} = C_{6}H_{3}-2,6-(C_{6}H_{2}-2,4,6-R_{3})_{2}] : the stabilizing role played by R=Me and iPr

Analysis of the bonding between two M(μ-NAr^{#}) ...

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dc.contributor.author Brela, Mateusz [SAP14010462] pl
dc.contributor.author Michalak, Artur [SAP11015048] pl
dc.contributor.author Power, Philip P. pl
dc.contributor.author Ziegler, Tom pl
dc.date.accessioned 2015-06-11T08:06:07Z
dc.date.available 2015-06-11T08:06:07Z
dc.date.issued 2014 pl
dc.identifier.issn 0020-1669 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/9346
dc.language eng pl
dc.title Analysis of the bonding between two M(μ-NAr^{#}) monomers in the dimeric metal(II) imido complexes {M(μ-NAr^{#})}_{2} [M = Si, Ge, Sn, Pb; Ar^{#} = C_{6}H_{3}-2,6-(C_{6}H_{2}-2,4,6-R_{3})_{2}] : the stabilizing role played by R=Me and iPr pl
dc.type JournalArticle pl
dc.description.physical 2325-2332 pl
dc.abstract.en The nature of the bonding between the two M( μ -NAr # )imido monomers [M = Si, Ge, Sn, Pb; Ar # =C 6 H 3 -2,6-(C 6 H 2 -2,4,6-R 3 ) 2 ; R = Me, iPr] in the {M( μ -NAr # )} 2 dimer is investigated with the help of a newly developed energy and density decomposition scheme as well as molecular dynamics. The approach combines the extended transition state energy decomposition method with the natural orbitals for chemical valence density decomposition scheme within the same theoretical framework. The dimers are kept together by two σ bonds and two π bonds. The σ bonding has two major contributions. The fi rst is a dative transfer of charge from nitrogen to M. It amounts to − 188 kcal/mol for {Si( μ -NAr # )} 2 , − 152 kcal/mol for {Ge( μ -NAr # )} 2 with − 105 kcal/mol for {Sn( μ -NAr # )} 2 , and − 79 kcal/mol for {Pb( μ -NAr # )} 2 . The second is a charge buildup within the ring made up of the two dimers. It amounts to − 82 kcal/mol for M = Si with − 61 kcal/mol for M = Ge and ∼− 50 kcal/mol for M = Sn and Pb. We fi nally have π bonding with a donation of charge from M to nitrogen. It has a modest contribution of ∼− 30 kcal/mol. The presence of isopropyl (iPr) groups is further shown to stabilize{M( μ -NAr # )} 2 [M = Si, Ge, Sn, Pb; Ar # =C 6 H 3 -2,6-(C 6 H 2 -2,4,6-iPr 3 ) 2 ] compared to the methylated derivatives (R = Me) through attractive van der Waals dispersion interactions. pl
dc.description.volume 53 pl
dc.description.number 4 pl
dc.identifier.doi 10.1021/ic403108z pl
dc.identifier.eissn 1520-510X pl
dc.title.journal Inorganic Chemistry pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego pl
dc.subtype Article pl
dc.rights.original bez licencji pl
dc.pbn.affiliation USOS61281:UJ.WCh; pl
.pointsMNiSW [2014 A]: 40


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