Theoretical study of the germanium-hydrogen-sulfur [Ge,H2,S] potential energy surface: comparison with germanium-hydrogen-oxygen [Ge,H2,O]

So, Suk Ping

doi:10.1021/j100120a015

Cited by 5 publications

(13 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In the case of sulfur species, the trans -isomer is more stable by ∼2 kcal/mol at all levels used, which is also in agreement with previous studies . For both O- and S-containing species, the “formaldehyde”-like isomers H 2 GeX are less stable at the QCISD(T) level by ∼21−22 and ∼3−5 kcal/mol for germanone and germathione, respectively, than their trans- and cis-isomers.…”

Section: Resultssupporting

confidence: 91%

“…As has been suggested previously, germanium does not prefer to form a double bond with oxygen 11,14 and with sulfur . Our present results indicate that germanium is also reluctant to form double bonds with selenium which support the tendency of germanium to adopt divalent structures whenever such an alternative exists.…”

Section: Resultssupporting

confidence: 89%

“…The revealed transition states are also structurally similar to those found previously 11,13 for trans-HGe-OH T cis-HGe-OH, H 2 -GedO T trans-HGe-OH, trans-HGe-SH T cis-HGe-SH, and H 2 GedS T trans-HGe-SH isomerization reactions. The total energies of all species studied are given in Supporting Information (Table 2b) and the relative energies of the corresponding isomers in Table 2.…”

Section: Resultssupporting

confidence: 85%

“…The later conclusion was obtained only after taking the electron-correlation energy into account. Similar results , have been revealed also in the ab initio study of germathione (H 2 GeS). As in the case of germanone, the global minimum is trans -HGeSH, and germathione lies energetically higher than cis -HGeSH.…”

Section: Introductionsupporting

confidence: 87%

“…At the highest level used, QCISD(T)/TZP++(2df,2pd), the bond length (0.960 Å) is only slightly enlarged by ∼0.001 Å as compared with the MP2/TZP(2df,2pd) level. In previous calculations, the bond lengths 0.966 and 0.997 Å at HF/3-21G* and MP2/3-21G* levels, respectively, were obtained. Similar results have been obtained for all species studied, and especially data revealed for oxygen- and sulfur-containing species at the QCISD(T)/TZP++(2df,2pd) level and for selenium species at the QCISD(T)/TZP(2df,2pd) level should be reliable and useful for comparison with possible future experimental studies.…”

Section: Resultsmentioning

confidence: 98%

See 4 more Smart Citations

Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone, and Their Structural Isomers

et al. 1998

View full text Add to dashboard Cite

The relative stabilities of the H2GeX, trans-HGeXH, and cis-HGeXH (X = O, S, Se) species and the transition states for H2GeSe ↔ trans-HGeSeH and trans-HGeSeH ↔ cis-HGeSeH isomerizations were investigated using post-Hartree−Fock ab initio methods. Geometry optimization and frequency calculations were performed at the HF, MP2, DFT, and QCISD(T) levels using TZP(2d,2p), TZP(2df,2pd), and TZP++(2df,2pd) basis sets. In the cases of oxygen and sulfur, the isomers H2GeO and H2GeS represent the structures with the highest energy, and the global minima corresponds to the trans-HGeSH and cis-HGeOH forms, respectively. In a more detailed study of the potential energy surface of the Ge[H2Se] system, we have found that the trans-HGeSeH structure is a global minimum separated at the QCISDT/TZP(2df,2pd) level by only 0.5 and 2.0 kcal/mol from H2GeSe and cis-HGSeH, respectively. In all cases the electron correlation energy plays a dominant role, and reliable assignment of the relative stability of these energetically close-lying isomers was possible using only higher levels of ab initio theory.

show abstract

Section: Resultssupporting

confidence: 91%

Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 85%

Section: Introductionsupporting

confidence: 87%

Section: Resultsmentioning

confidence: 98%

See 3 more Smart Citations

Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone, and Their Structural Isomers

et al. 1998

View full text Add to dashboard Cite

show abstract

Oxidation of Intramolecularly Coordinated Distannyne by S₈: From Tin(I) to Tin(IV) Polysulfide Via Tin(II) Sulfide

Bouška

Dostál

Růžička

et al. 2010

Chemistry A European J

View full text Add to dashboard Cite

The investigation of heavier Group 14 element analogues of alkynes of the type (RE) 2 (where E = Si, Ge, Sn, or Pb) is of current interest. [1] These studies showed that the presence of rather bulky substituents such as a variety of substituted aryl and silyl groups allowed the synthesis of RE ER, which possess multiple bonds. [2] The studies dealing with the reactivity of the RE ER multiple bonds showed scission of the SiSi or GeGe triple bond by the addition of an olefin, [3] and most recently, Power and coworkers nicely outlined the cleavage of the Sn Sn multiple bond in the distannyne [ArSnSnAr] (Ar = C 6 H 3-2,6-(C 6 H 3-2,6-iPr 2) 2) by complexation with two molecules of either ethylene or norbornadiene. [4] Moreover, the latest study dealing with the reactivity of [ArSnSnAr] with cyclooctatetraene (cot) showed the powerful reducing character of the tin(I) compound towards neutral cot. [5] The reactivity studies of [ArSnSnAr] towards N 2 O also showed the reducing character of the Sn I species, yielding the organotin(II) oxide [Ar-SnOSnAr] as the final product. [6] Recently, the single-bonded dimeric species [{Si-A C H T U N G T R E N N U N G (NtBu) 2 CPh} 2 ] and [({2,6-(Me 2 NCH 2) 2 C 6 H 3 }Sn) 2 ] (1), as the first example of an SnÀN intramolecularly coordinated distannyne containing a built-in N,C,N-pincer-type ligand, were reported as well. [7] The redox reaction of [{SiA C H T U N G T R E N N U N G (NtBu) 2 CPh} 2 ] with N 2 O showed the reducing character of the Si I species, and led to the production of the well-defined [R 4 Si 4 O 6 ] com-[a] M.

show abstract

Doubly Bonded Derivatives of Germanium

Escudié

Ranaivonjatovo

1999

Advances in Organometallic Chemistry

103

View full text Add to dashboard Cite

Theoretical study of the germanium-hydrogen-sulfur [Ge,H2,S] potential energy surface: comparison with germanium-hydrogen-oxygen [Ge,H2,O]

Cited by 5 publications

References 0 publications

Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone, and Their Structural Isomers

Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone, and Their Structural Isomers

Oxidation of Intramolecularly Coordinated Distannyne by S₈: From Tin(I) to Tin(IV) Polysulfide Via Tin(II) Sulfide

Doubly Bonded Derivatives of Germanium

Contact Info

Product

Resources

About

Theoretical study of the germanium-hydrogen-sulfur [Ge,H2,S] potential energy surface: comparison with germanium-hydrogen-oxygen [Ge,H2,O]

Cited by 5 publications

References 0 publications

Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone, and Their Structural Isomers

Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone, and Their Structural Isomers

Oxidation of Intramolecularly Coordinated Distannyne by S8: From Tin(I) to Tin(IV) Polysulfide Via Tin(II) Sulfide

Doubly Bonded Derivatives of Germanium

Contact Info

Product

Resources

About

Oxidation of Intramolecularly Coordinated Distannyne by S₈: From Tin(I) to Tin(IV) Polysulfide Via Tin(II) Sulfide