Molecular geometries of disilane, silylgermane and digermane. Is there a discrepancy between experiment and theory?

Leszczyński, Jerzy; Huang, Joan Q.; Schreiner, Peter R.; Vacek, George; Kapp, Jürgen; RaguéSchleyer, Paul von; Schaefer, Henry F.

doi:10.1016/0009-2614(95)00937-y

Cited by 30 publications

(23 citation statements)

References 14 publications

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“…We do not wish to emphasize the differences between these results, since they are partly due to our use of pseudopotentials. 32 Rather, we take this comparison as a 19 is below this by 0.272h. We are not aware of any accurate ab initio calculation of Si 3 H 8 to which our energy can be compared.…”

Section: Resultsmentioning

confidence: 98%

Quantum Monte Carlo binding energies for silicon hydrides

Greeff

Lester

1997

The Journal of Chemical Physics

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Section: Resultsmentioning

confidence: 98%

Quantum Monte Carlo binding energies for silicon hydrides

Greeff

Lester

1997

The Journal of Chemical Physics

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“…The Si 1 -Si 2 and Si 2 -Si 3 bond distances of 2.314 and 2.312 Å are similar to the normal SiSi single bond value ͑the SiSi distance in trisilacyclopropane is 2.327 Å and in disilane 2.335 Å͒ [95][96][97] The Si 1 -Si 3 bond distance of 2.486 Å is somewhat longer than a standard value for SiSi single bonds. The Si 1 -Si 2 and Si 2 -Si 3 bond distances of 2.314 and 2.312 Å are similar to the normal SiSi single bond value ͑the SiSi distance in trisilacyclopropane is 2.327 Å and in disilane 2.335 Å͒ [95][96][97] The Si 1 -Si 3 bond distance of 2.486 Å is somewhat longer than a standard value for SiSi single bonds.…”

Section: A Si 3 H 3 Neutralmentioning

confidence: 58%

Ab initiomolecular-orbital study of structures and energetics of Si3H3 neutral and anion

Saitoh

Naoe

Ikuta

2005

The Journal of Chemical Physics

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The geometric structures and isomeric stabilities of various stationary points in Si(3)H(3) neutral and its anion are investigated at the coupled-cluster singles, doubles (triples) [CCSD(T)] level of theory. For geometrical surveys, the basis sets used are of the Dunning's correlation consistent basis sets of triple-zeta quality for the neutral. To the anions, the Dunning's correlation consistent basis sets of double-zeta quality with diffuse functions are applied. For the three lower-lying anion isomers, the Dunning's correlation consistent basis sets of triple-zeta quality with diffuse functions (aug-cc-pVTZ) are also used. The final energies for the optimized stationary points are calculated at the CCSD(T) level of theory with the aug-cc-pVTZ basis sets. The basis sets of 6-311++G(3df,2pd) were also used for the lower-lying anion isomers. The Gaussian-2 method was performed only for the lower-lying anion isomers to clarify the relative stabilities. The global minimum neutral 1 (C(1):(2)A) has an unsymmetrical hydrogen-bridged bond; the conformer 2 in C(s) symmetry is a saddle point connecting the two equivalent isomers 1. Two lower-lying isomers (3 and 4) are also predicted within the energy range of 20 kJmol. In the anion, however, the conformer 4 (C(s):(1)A(')) with five formal valence electrons is a global minimum. Two more isomers (2 and 3) lie within 20 kJmol as in the neutral; the conformer 1 converts to the isomer 2. The quartets for the neutrals and diradical triplets for the anions were further studied; lower-lying quartets and triplets, competing with the corresponding doublet and singlet, respectively, were not found in the present systems. The vertical and adiabatic electron affinities of the global minimum neutral 1, producing the second lowest-lying anion isomer 2, amount to 2.18 and 2.35 eV, respectively, at the CCSD(T)/aug-cc-pVTZ level of theory. The electron addition to the third lowest-lying neutral isomer 4 produces the largest vertical electron affinities of 2.48 eV. The D(3h) structure, being the global minimum in the corresponding Si(3)H(3) (+) cation (trisilacyclopropenyl cation), converts to the isomer 8 (C(s)) or 11 (C(2)) due to the Jahn-Teller effect in the Si(3)H(3) neutral.

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“…The average Ge-Ge distance (2.44 Ä) of the almost regular Ge 4 tetrahedron is slightly shorter than those found in tricyclogermane 2. The average Si-Ge bond length (2.38 A) is considerably shorter than in other derivatives (3,4) with 'Bu 3 Si-Ge bonds.…”

mentioning

confidence: 85%

“…The structural parameter that changes most by replacing the Me 3 Si group by LiL 3 is the SiGeSi angle. It is reduced from the ideal tetrahedral value of 109.46 0 in (Me 3 Si) 4 Ge to an average value of 100.7 0 in complexes 9 and 10. 3-Germa-ß-diketiminate crystallized as a dimer 11 [24], in which two six-membered rings in boat conformation are connected by a direct Ge-Li bond of 2.657 A.…”

mentioning

confidence: 94%

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MOLECULAR STRUCTURE OF ORGANOSILICON COMPOUNDS WITH Si-M (M = Ge, Sn, Pb, Ti, Zr, Hf) BONDS

Lukevics¹,

Pudova²

1999

Main Group Metal Chemistry

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The results of the structural investigations of the group 4 metal derivatives containing direct Si-Ge, Si-Sn, Si-Pb, Si-Ti, Si-Zr, Si-Hf bonds are summarized in the present review. IntroductionRecently we have published a comprehensive survey of data on the molecular structure of organosilicon compounds with silicon-silicon bonds [1], as a part of the structural investigations related to the silyl derivatives of the group 4 elements with Si-M bonds. Herein, we present a review concerning the molecular structure of germanium, tin, lead, titanium, zirconium, hafnium derivatives bearing silyl substituents at the metal atoms. Only a few structures with direct Si-M (M=Ge, Sn, Pb, Ti, Zr, Hf) bonds were studied 10 years ago. Now the interest in this area is becoming increasingly prominent and exciting progress has been made in the chemistry and structural characterization of silyl derivatives of group 4 metals.

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Molecular geometries of disilane, silylgermane and digermane. Is there a discrepancy between experiment and theory?

Cited by 30 publications

References 14 publications

Quantum Monte Carlo binding energies for silicon hydrides

Quantum Monte Carlo binding energies for silicon hydrides

Ab initiomolecular-orbital study of structures and energetics of Si3H3 neutral and anion

MOLECULAR STRUCTURE OF ORGANOSILICON COMPOUNDS WITH Si-M (M = Ge, Sn, Pb, Ti, Zr, Hf) BONDS

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