Performance of ONIOM in the investigations of tri-n-butyltin compounds

Matczak, Piotr

doi:10.1016/j.comptc.2013.02.022

Cited by 4 publications

(3 citation statements)

References 52 publications

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“…51 Such Sn basis has been used very recently. 52 The only results from two most suitable procedures [i.e., B3LYP/G(C,H),L(E)//B3LYP/ C(C,H),A(E) and, especially, B3LYP/G(C,H),M(E)//B3LYP/C(C,H),B(E) (henceforth called protocol I and II, respectively)] are discussed in depth, for the sake of brevity. An employment of a basis set J instead of G in both of the above protocols (referred to as approach I-pcJ-2 and II-pcJ-2, respectively) leads to similar or slightly worse results.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The former compact basis set was widely adapted for calculating the NMR response of many different tin-containing species. 38,42,52 It is also known that a subsequent use of IGLO sets at the geometries B3LYP-optimized in conjunction with double-z Pople's bases leads to adequate prediction of the experimental J CH couplings. 41,[43][44][45] Let us consider our results on some interatomic distances in five molecules of EMe 4 .…”

Section: Selection Of a Two-step Computational Protocolmentioning

confidence: 99%

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¹J_CH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

Nazarski

Makulski

2014

Phys. Chem. Chem. Phys.

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Four tetramethyl compounds EMe4 (E = C, Si, Ge, and Pb) were studied by high-resolution NMR spectroscopy in gaseous and liquid states at 300 K. Extrapolation of experimental vapor-phase C-H J-couplings to a zero-pressure limit permitted determining the (1)J(0,CH)s in methyl groups of their nearly isolated molecules. Theoretical predictions of the latter NMR parameters were also performed in a locally dense basis sets/pseudopotential (Sn, Pb) approach, by applying a few DFT methods pre-selected in calculations of other gas-phase molecular properties of all these species and SnMe4 (bond lengths, C-H stretching IR vibrations). A very good agreement theory vs. experiment was achieved with some computational protocols for all five systems. The trends observed in their geometry and associated coupling constants ((1)J(CH)s, (2)J(HH)s) are discussed and rationalized in terms of the substituent-induced rehybridization of the methyl group (treated as a ligand) carbon, by using Bent's rule and the newly proposed, theoretically derived values of the Mulliken electronegativity (χ) of related atoms and groups. All these χ data for the Group-14/IVA entities were under a lot of controversy for a very long time. As a result, the recommended χ values are semi-experimentally confirmed for the first time and only a small correction is suggested for χ(Ge) and χ(GeMe3).

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Section: Computational Detailsmentioning

confidence: 99%

Section: Selection Of a Two-step Computational Protocolmentioning

confidence: 99%

¹J_CH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

Nazarski

Makulski

2014

Phys. Chem. Chem. Phys.

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“…D1) on a model system 1 in which the n-butyl groups were replaced by methyl groups. Because of the large size of the molecules and the difficulty of geometry optimization of the flexible methyl rotors we were limited [17] to the relatively small LANL2DZ basis set. The standard B3LYP and B97DX density functionals were used.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Photoreactions of Tin Oxo Cages, Model EUV Photoresists

Haitjema

Ottosson

Brouwer

2017

J. Photopol. Sci. Technol.

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Organotin oxo cage compounds have an electronic absorption band in the UV spectral range ( max ~220 nm) associated with a d electronic transition. Irradiation at 225 nm of thin films of these materials leads to loss of carbon, as shown by X-ray Photoelectron Spectroscopy. Photolysis of solutions of the compounds causes a decrease and slight broadening of the absorption band, consistent with replacement of the organic groups. Quantum chemical calculations support the breaking of the tin-carbon bonds as the primary process, both in electronically excited states and in oxidized states that can be expected to be the result of EUV photoionization.

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The ONIOM Method and Its Applications

et al. 2015

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Performance of ONIOM in the investigations of tri-n-butyltin compounds

Cited by 4 publications

References 52 publications

¹J_CH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

¹J_CH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

Photoreactions of Tin Oxo Cages, Model EUV Photoresists

The ONIOM Method and Its Applications

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Performance of ONIOM in the investigations of tri-n-butyltin compounds

Cited by 4 publications

References 52 publications

1JCH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

1JCH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

Photoreactions of Tin Oxo Cages, Model EUV Photoresists

The ONIOM Method and Its Applications

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¹J_CH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

¹J_CH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol