An ab initio study of simple 1,3-cyclodisiloxane derivatives

Keywords

Ab initio, Basis set, Bond length, Molecular geometry, Chemistry

References

• Self‐Consistent Orbitals for RadicalsJohn A. Pople, R. K. Nesbet — 1954
• On bond orders and valences in the Ab initio quantum chemical theoryI. Mayer — 1986
• Defects in amorphous silica: Ab initio MO calculationsM. O’Keeffe, G. V. Gibbs — 1984
• Hetero-substituted cyclopolysilanes: unusual structures and a new model of bonding in 1,3-disubstituted four-membered ringsRoger S. Grev, Henry F. Schaefer — 1987
• Bond orders and valences from ab initio wave functionsI. Mayer — 1986
• Mass spectrometric evidences for the formation of unstable 1,1,3,3-tetramethyl-1,3-cyclodisiloxane in the gas phaseJ. TAMÁS, Ágnes Gömöry, I. Besenyei — 1988
• The Basis Set Dependence of Structures and Energies of Various States of CyclodisiloxaneRobert J. Brenstein, Steve Scheiner — 1986
• Structural and chemical properties of 1,3-cyclodisiloxanesMichael J. Michalczyk, Mark J. Fink, Kenneth J. Haller — 1986
• Ionization and Dissociation of Methyl Siloxanes by Electron ImpactVernon H. Dibeler, F. L. Mohler, Robert M. Reese — 1953
• Theoretical study of B2H+5, B2H+6, and B2H6Larry A. Curtiss, John A. Pople — 1988
• Ab initio MO calculations on cyclodisiloxanes and other Si-X-Si-X rings and the problem of silica-wM. O’Keeffe, G. V. Gibbs — 1985
• Unstable methoxycyclosiloxanes [(CH3O)SiO]n (n = 2, 3): Thermal generation and direct mass spectral studiesJ. TAMÁS, Ágnes Gömöry, I. Besenyei — 1990
• THEORETICAL STUDY ON THE DIMERIZATION OF SILANONE AND THE PROPERTIES OF THE POLYMERIC PRODUCTS (H2SIO)N (N = 2, 3, AND 4). COMPARISON WITH DIMERS (H2SIS)2 AND (H2CO)2Takako Kudo, Shigeru Nagase — 1985
• Does a bond exist between the two silicons in cyclodisiloxaneÁrpád Somogyi, József Tamás — 1990
• Theoretical studies on the stabilities of 1,2- and 1,3-isomers of cyclic H4A2X2 (AC, Si; XO,S,CH2): the anomeric effect at siliconPavan Kumar, Daoxin Wang, Brenda Lam — 1989
• Tetramesitylcyclodisiloxane: a cyclic siloxane with an unusual structureMark J. Fink, Kenneth J. Haller, Robert West — 1984
• Ab initio study of the reaction of silene with formaldehydeSteven M. Bachrach, Andrew Streitwieser — 1985
• Charge, bond order and valence in the ab initio SCF theoryI. Mayer — 1985
• Theoretical study on the dimerization of silanone and the properties of the polymeric products (H2SiO)n (n = 2, 3, and 4). Comparison with dimers (H2SiS)2 and (H2CO)2Takako Kudo, Shigeru Nagase — 1985

Cited by

• A density-functional-based tight-binding scheme for the study of silicon- oxygen compoundsR. Kaschner, Thomas Frauenheim, Th. Köhler — 1997
• Stereochemical effects in the mass spectra of some cyclopropylsilanes explained by the MNDO molecular orbital method. I. Silicon‐oxygen interactionsKároly Vékey, Árpád Somogyi, József Tarnás — 1992
• Investigation of Crystalline Quartz and Molecular Silicon-Oxygen Compounds with a Simplified LCAO-LDA MethodR. Kaschner, Gotthard Seifert, Thomas Frauenheim — 1995
• Predicting primary mass spectrometric cleavages: a `quasi-Koopmans' ab initio approachI. Mayer, Ágnes Gömöry — 2001
• A comparative study of Mayer's indexes in BnHm speciesÁrpád Somogyi, Ágnes Gömöry — 1992
• Theoretical investigation on the IR spectra of four‐membered silicon oxide ringByung Jin Mhin, Hyun‐Il Seo, Seung‐Joon Kim — 2011
• Various energy minima and corresponding fragmentation processes: alkylsilanesKároly Vékey, Béla Paizs, Árpád Somogyi — 1993
• Ring opening of the molecular ion of 5(4H)-oxazoloneAttila G. Császár, Árpád Somogyi, Gabriella Pòcsfalvi — 1992

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