The gas-phase structure of octaphenyloctasilsesquioxane Si 8O12Ph8 and the crystal structures of Si 8O12(p-tolyl)8 and Si8O 12(p-ClCH2C6H4)8

A.V. Zakharov; S.L. Masters; D.A. Wann; S.A. Shlykov; G.V. Girichev; S. Arrowsmith; D.B. Cordes; P.D. Lickiss; A.J.P. White

doi:10.1039/c000664e

The gas-phase structure of octaphenyloctasilsesquioxane Si 8O12Ph8 and the crystal structures of Si 8O12(p-tolyl)8 and Si8O 12(p-ClCH2C6H4)8

A.V. Zakharov, S.L. Masters, D.A. Wann, S.A. Shlykov, G.V. Girichev, S. Arrowsmith, D.B. Cordes, P.D. Lickiss, A.J.P. White

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The equilibrium molecular structure of octaphenyloctasilsesquioxane Si 8O12Ph8 in the gas phase has been determined by electron diffraction. It was found to have D4 point-group symmetry, with Si-O bond lengths of 1.634(15)-1.645(19) Å, and a narrow range [147.5(45)-149.8(24)°] of Si-O-Si angles. The structures of Si 8O12(p-tolyl)8 and Si8O 12(p-ClCH2C6H4)8 have been determined by X-ray diffraction and are found to have Si8O 12 cages significantly distorted from the symmetry found for Si 8O12Ph8 in the gas phase. Thus, Si-O-Si angles range between 144.2(2)-151.64(16)°for Si8O12(p-tolyl) 8, and between 138.8(2)-164.2(2)°for Si8O 12(p-ClCH2C6H4)8. These three structures show how much a Si8O12 cage may be distorted away from an ideal structure, free from intermolecular forces, by packing forces in a crystalline lattice. © The Royal Society of Chemistry 2010.

Original language	English
Pages (from-to)	6960-6966
Journal	Dalton Transactions
Volume	39
Issue number	30
DOIs	https://doi.org/10.1039/c000664e
Publication status	Published - 14 Aug 2010

Bibliographical note

Cited By (since 1996):2

Export Date: 1 October 2013

Source: Scopus

doi: 10.1039/c000664e

PubMed ID: 20440427

Language of Original Document: English

Correspondence Address: Zakharov, A. V.; Department of Physics, Ivanovo State University of Chemistry and Technology, Engelsa 7, Ivanovo 153000, Russian Federation; email: [email protected]

Chemicals/CAS: Gases; Organosilicon Compounds

References: Lickiss, P.D., Rataboul, F., (2008) Adv. Organomet. Chem., 57, p. 1; Li, G., Pittman Jr., C.U., (2005) Macromolecules Containing Metal and Metal-Like Elements, pp. 79-131. , A. S. Abd-El-Aziz, C. E. Carraher, C. U. Pittman Jr. and M. Zeldin, Wiley, Weinheim, Germany, , Ed; Laine, R.M., (2005) J. Mater. Chem., 15, p. 3725; Cordes, D.B., Lickiss, P.D., Rataboul, F., (2010) Chem. Rev., 110, p. 2081; Olsson, K., Grönwall, C., (1961) Ark. Kemi, 17, p. 529; Kim, S.G., Choi, J., Tamaki, R., Laine, R.M., (2005) Polymer, 46, p. 4514; Takahashi, K., Sulaiman, S., Katzenstein, J.M., Snoblen, S., Laine, R.M., (2006) Aust. J. Chem., 59, p. 564; Chen, H.-J., (2004) Chem. Res. Chin. Univ., 20, p. 42; Brick, C.M., Tamaki, R., Asuncion, M.Z., Roll, M., Nemoto, T., Ouchi, Y., Chujo, Y., Laine, R.M., (2005) Macromolecules, 38, p. 4655; He, C., Xiao, Y., Huang, J., Lin, T., Mya, K.Y., Zhang, X., (2004) J. Am. Chem. Soc., 126, p. 7792; Roll, M.F., Asuncion, M.Z., Kampf, J., Laine, R.M., (2008) ACS Nano, 2, p. 320; Shklover, V.E., Struchkov, Yu.T., Makarova, N.N., Andrianov, K.A., (1979) J. Struct. Chem., 19, p. 944; Hossain, M.A., Hursthouse, M.B., Malik, K.M.A., (1979) Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem., 35, p. 2258; Bassindale, A.R., Pourny, M., Taylor, P.G., Hursthouse, M.B., Light, M.E., (2003) Angew. Chem., Int. Ed., 42, p. 3488; Lin, T., He, C., Xiao, Y., (2003) J. Phys. Chem. B, 107, p. 13788; Wann, D.A., Less, R.J., Rataboul, F., McCaffrey, P.D., Reilly, A.M., Robertson, H.E., Lickiss, P.D., Rankin, D.W.H., (2008) Organometallics, 27, p. 4183; Feher, F.J., Budzichowski, T.A., (1989) J. Organomet. Chem., 373, p. 153; Pakjamsai, C., Kawakami, Y., (2005) Des. Monomers Polym., 8, p. 423; Feher, F.J., Budzichowski, T.A., (1989) J. Organomet. Chem., 379, p. 33; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B: Condens. Matter, 37, p. 785; Ditchfield, R., Hehre, W.J., Pople, J.A., (1971) J. Chem. Phys., 54, p. 724; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; Francl, M.M., Pietro, W.J., Hehre, W.J., Binkley, J.S., Gordon, M.S., Defrees, D.J., Pople, J.A., (1982) J. Chem. Phys., 77, p. 3654; Dunning, Jr.T.H., (1989) J. Chem. Phys., 90, p. 1007; Woon, D.E., Dunning, Jr.T.H., (1993) J. Chem. Phys., 98, p. 1358; Feller, D., (1996) J. Comp. Chem., 17, p. 1571; Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., Windus, T.L., (2007) J. Chem. Inf. Model., 47, p. 1045; Granovsky, P.C., Gamess, A.A., http://classic.chem.msu.su/gran/gamess/index.html, Version 0 7Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.J., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347; Girichev, G.V., Utkin, A.N., Revichev, Yu.F., (1984) Prib. Tekh. Eksp., 2, p. 187; Girichev, G.V., Shlykov, S.A., Revichev, Yu.F., (1986) Prib. Tekh. Eksp., 4, p. 167; Shlykov, S.A., Girichev, G.V., (1988) Prib. Tekh. Eksp., 6, p. 141; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; Zakharov, A.V., Zhabanov, Yu.A., (2010) J. Mol. Struct., , 10.1016/j.molstruc.2010.01.013; Anderson, B., Seip, H.M., Strand, T.G., Stølevik, R., (1969) Acta Chem. Scand., 23, p. 3224; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, Vol. C, , Kluwer Academic Publishers, Dordrecht, The Netherlands; Hargittai, I., (1988) A Survey: The Gas-Phase Electron Diffraction Technique of Molecular Structure Determination in Stereochemical Applications of Gas-Phase Electron Diffraction, Part A (Ed., , I. Hargittai and M. Hargittai), VCH Publishers, Weinheim, Germany; McCaffrey, P.D., Dewhurst, J.K., Rankin, D.W.H., Mawhorter, R.J., Sharma, S., (2008) J. Chem. Phys., 128, p. 204304; Wann, D.A., Zakharov, A.V., Reilly, A.M., McCaffrey, P.D., Rankin, D.W.H., (2009) J. Phys. Chem. A, 113, p. 9511; Wann, D.A., Rataboul, F., Reilly, A.M., Robertson, H.E., Lickiss, P.D., Rankin, D.W.H., (2009) Dalton Trans., p. 6843; Wann, D.A., Reilly, A.M., Rataboul, F., Lickiss, P.D., Rankin, D.W.H., (2009) Z. Naturforsch. B, 64, p. 1269. , http://www.eastchem.ac.uk/rcf, EaStCHEM Research Computing Facility http://www.edikt.org; Vandevondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., (2005) Comput. Phys. Commun., 167, p. 103; Stewart, J.J.P., (2007) J. Mol. Model., 13, p. 1173; Bussi, G., Donadio, D., Parrinello, M., (2007) J. Chem. Phys., 126, p. 014101; Larsson, K., (1960) Ark. Kemi, 16, p. 209; Clark, J.C., Saengkerdsub, S., Eldridge, G.T., Campana, C., Barnes, C.E., (2006) J. Organomet. Chem., 691, p. 3213; Bassindale, A.R., Parker, D.J., Pourny, M., Taylor, P.G., Horton, P.N., Hursthouse, M.B., (2004) Organometallics, 23, p. 4400; Kawakami, Y., Yamaguchi, K., Yokozawa, T., Serizawa, T., Hasegawa, M., Kabe, Y., (2007) Chem. Lett., 36, p. 792; Tacke, R., Lopez-Mras, A., Sheldrick, W.S., Sebald, A., (1993) Z. Anorg. Allg. Chem., 619, p. 347; Spek, A.L., (2008) PLATON, A Multipurpose Crystallographic Tool, , Utrecht University, Utrecht, The Netherlands; Spek, A.L., (2003) J. Appl. Cryst., 36. , 7

Keywords

Crystalline lattice
Gas-phase structures
Gasphase
Intermolecular forces
P-tolyl
Packing forces
Point group symmetry
Chemical bonds
Crystal structure
Gases
X ray diffraction
Silicon
organosilicon derivative
article
chemical structure
chemistry
gas
synthesis
X ray crystallography
Crystallography, X-Ray
Models, Molecular
Molecular Structure
Organosilicon Compounds

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10.1039/c000664e

http://www.scopus.com/inward/record.url?eid=2-s2.0-77954798030&partnerID=40&md5=f7250dce9f36a9565f3304708fc33077

Cite this

@article{faf77cdee4824bf4bcd6a112afe4208f,

title = "The gas-phase structure of octaphenyloctasilsesquioxane Si 8O12Ph8 and the crystal structures of Si 8O12(p-tolyl)8 and Si8O 12(p-ClCH2C6H4)8",

abstract = "The equilibrium molecular structure of octaphenyloctasilsesquioxane Si 8O12Ph8 in the gas phase has been determined by electron diffraction. It was found to have D4 point-group symmetry, with Si-O bond lengths of 1.634(15)-1.645(19) {\AA}, and a narrow range [147.5(45)-149.8(24)°] of Si-O-Si angles. The structures of Si 8O12(p-tolyl)8 and Si8O 12(p-ClCH2C6H4)8 have been determined by X-ray diffraction and are found to have Si8O 12 cages significantly distorted from the symmetry found for Si 8O12Ph8 in the gas phase. Thus, Si-O-Si angles range between 144.2(2)-151.64(16)°for Si8O12(p-tolyl) 8, and between 138.8(2)-164.2(2)°for Si8O 12(p-ClCH2C6H4)8. These three structures show how much a Si8O12 cage may be distorted away from an ideal structure, free from intermolecular forces, by packing forces in a crystalline lattice. {\textcopyright} The Royal Society of Chemistry 2010.",

keywords = "Crystalline lattice, Gas-phase structures, Gasphase, Intermolecular forces, P-tolyl, Packing forces, Point group symmetry, Chemical bonds, Crystal structure, Gases, X ray diffraction, Silicon, organosilicon derivative, article, chemical structure, chemistry, gas, synthesis, X ray crystallography, Crystallography, X-Ray, Models, Molecular, Molecular Structure, Organosilicon Compounds",

author = "A.V. Zakharov and S.L. Masters and D.A. Wann and S.A. Shlykov and G.V. Girichev and S. Arrowsmith and D.B. Cordes and P.D. Lickiss and A.J.P. White",

note = "Cited By (since 1996):2 Export Date: 1 October 2013 Source: Scopus doi: 10.1039/c000664e PubMed ID: 20440427 Language of Original Document: English Correspondence Address: Zakharov, A. V.; Department of Physics, Ivanovo State University of Chemistry and Technology, Engelsa 7, Ivanovo 153000, Russian Federation; email: [email protected] Chemicals/CAS: Gases; Organosilicon Compounds References: Lickiss, P.D., Rataboul, F., (2008) Adv. Organomet. Chem., 57, p. 1; Li, G., Pittman Jr., C.U., (2005) Macromolecules Containing Metal and Metal-Like Elements, pp. 79-131. , A. S. Abd-El-Aziz, C. E. Carraher, C. U. Pittman Jr. and M. Zeldin, Wiley, Weinheim, Germany, , Ed; Laine, R.M., (2005) J. Mater. Chem., 15, p. 3725; Cordes, D.B., Lickiss, P.D., Rataboul, F., (2010) Chem. Rev., 110, p. 2081; Olsson, K., Gr{\"o}nwall, C., (1961) Ark. Kemi, 17, p. 529; Kim, S.G., Choi, J., Tamaki, R., Laine, R.M., (2005) Polymer, 46, p. 4514; Takahashi, K., Sulaiman, S., Katzenstein, J.M., Snoblen, S., Laine, R.M., (2006) Aust. J. Chem., 59, p. 564; Chen, H.-J., (2004) Chem. Res. Chin. Univ., 20, p. 42; Brick, C.M., Tamaki, R., Asuncion, M.Z., Roll, M., Nemoto, T., Ouchi, Y., Chujo, Y., Laine, R.M., (2005) Macromolecules, 38, p. 4655; He, C., Xiao, Y., Huang, J., Lin, T., Mya, K.Y., Zhang, X., (2004) J. Am. Chem. Soc., 126, p. 7792; Roll, M.F., Asuncion, M.Z., Kampf, J., Laine, R.M., (2008) ACS Nano, 2, p. 320; Shklover, V.E., Struchkov, Yu.T., Makarova, N.N., Andrianov, K.A., (1979) J. Struct. Chem., 19, p. 944; Hossain, M.A., Hursthouse, M.B., Malik, K.M.A., (1979) Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem., 35, p. 2258; Bassindale, A.R., Pourny, M., Taylor, P.G., Hursthouse, M.B., Light, M.E., (2003) Angew. Chem., Int. Ed., 42, p. 3488; Lin, T., He, C., Xiao, Y., (2003) J. Phys. Chem. B, 107, p. 13788; Wann, D.A., Less, R.J., Rataboul, F., McCaffrey, P.D., Reilly, A.M., Robertson, H.E., Lickiss, P.D., Rankin, D.W.H., (2008) Organometallics, 27, p. 4183; Feher, F.J., Budzichowski, T.A., (1989) J. Organomet. Chem., 373, p. 153; Pakjamsai, C., Kawakami, Y., (2005) Des. Monomers Polym., 8, p. 423; Feher, F.J., Budzichowski, T.A., (1989) J. Organomet. Chem., 379, p. 33; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B: Condens. Matter, 37, p. 785; Ditchfield, R., Hehre, W.J., Pople, J.A., (1971) J. Chem. Phys., 54, p. 724; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; Francl, M.M., Pietro, W.J., Hehre, W.J., Binkley, J.S., Gordon, M.S., Defrees, D.J., Pople, J.A., (1982) J. Chem. Phys., 77, p. 3654; Dunning, Jr.T.H., (1989) J. Chem. Phys., 90, p. 1007; Woon, D.E., Dunning, Jr.T.H., (1993) J. Chem. Phys., 98, p. 1358; Feller, D., (1996) J. Comp. Chem., 17, p. 1571; Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., Windus, T.L., (2007) J. Chem. Inf. Model., 47, p. 1045; Granovsky, P.C., Gamess, A.A., http://classic.chem.msu.su/gran/gamess/index.html, Version 0 7Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.J., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347; Girichev, G.V., Utkin, A.N., Revichev, Yu.F., (1984) Prib. Tekh. Eksp., 2, p. 187; Girichev, G.V., Shlykov, S.A., Revichev, Yu.F., (1986) Prib. Tekh. Eksp., 4, p. 167; Shlykov, S.A., Girichev, G.V., (1988) Prib. Tekh. Eksp., 6, p. 141; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; Zakharov, A.V., Zhabanov, Yu.A., (2010) J. Mol. Struct., , 10.1016/j.molstruc.2010.01.013; Anderson, B., Seip, H.M., Strand, T.G., St{\o}levik, R., (1969) Acta Chem. Scand., 23, p. 3224; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, Vol. C, , Kluwer Academic Publishers, Dordrecht, The Netherlands; Hargittai, I., (1988) A Survey: The Gas-Phase Electron Diffraction Technique of Molecular Structure Determination in Stereochemical Applications of Gas-Phase Electron Diffraction, Part A (Ed., , I. Hargittai and M. Hargittai), VCH Publishers, Weinheim, Germany; McCaffrey, P.D., Dewhurst, J.K., Rankin, D.W.H., Mawhorter, R.J., Sharma, S., (2008) J. Chem. Phys., 128, p. 204304; Wann, D.A., Zakharov, A.V., Reilly, A.M., McCaffrey, P.D., Rankin, D.W.H., (2009) J. Phys. Chem. A, 113, p. 9511; Wann, D.A., Rataboul, F., Reilly, A.M., Robertson, H.E., Lickiss, P.D., Rankin, D.W.H., (2009) Dalton Trans., p. 6843; Wann, D.A., Reilly, A.M., Rataboul, F., Lickiss, P.D., Rankin, D.W.H., (2009) Z. Naturforsch. B, 64, p. 1269. , http://www.eastchem.ac.uk/rcf, EaStCHEM Research Computing Facility http://www.edikt.org; Vandevondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., (2005) Comput. Phys. Commun., 167, p. 103; Stewart, J.J.P., (2007) J. Mol. Model., 13, p. 1173; Bussi, G., Donadio, D., Parrinello, M., (2007) J. Chem. Phys., 126, p. 014101; Larsson, K., (1960) Ark. Kemi, 16, p. 209; Clark, J.C., Saengkerdsub, S., Eldridge, G.T., Campana, C., Barnes, C.E., (2006) J. Organomet. Chem., 691, p. 3213; Bassindale, A.R., Parker, D.J., Pourny, M., Taylor, P.G., Horton, P.N., Hursthouse, M.B., (2004) Organometallics, 23, p. 4400; Kawakami, Y., Yamaguchi, K., Yokozawa, T., Serizawa, T., Hasegawa, M., Kabe, Y., (2007) Chem. Lett., 36, p. 792; Tacke, R., Lopez-Mras, A., Sheldrick, W.S., Sebald, A., (1993) Z. Anorg. Allg. Chem., 619, p. 347; Spek, A.L., (2008) PLATON, A Multipurpose Crystallographic Tool, , Utrecht University, Utrecht, The Netherlands; Spek, A.L., (2003) J. Appl. Cryst., 36. , 7",

year = "2010",

month = aug,

day = "14",

doi = "10.1039/c000664e",

language = "English",

volume = "39",

pages = "6960--6966",

journal = "Dalton Transactions",

issn = "1477-9226",

publisher = "The Royal Society of Chemistry",

number = "30",

}

TY - JOUR

T1 - The gas-phase structure of octaphenyloctasilsesquioxane Si 8O12Ph8 and the crystal structures of Si 8O12(p-tolyl)8 and Si8O 12(p-ClCH2C6H4)8

AU - Zakharov, A.V.

AU - Masters, S.L.

AU - Wann, D.A.

AU - Shlykov, S.A.

AU - Girichev, G.V.

AU - Arrowsmith, S.

AU - Cordes, D.B.

AU - Lickiss, P.D.

AU - White, A.J.P.

N1 - Cited By (since 1996):2 Export Date: 1 October 2013 Source: Scopus doi: 10.1039/c000664e PubMed ID: 20440427 Language of Original Document: English Correspondence Address: Zakharov, A. V.; Department of Physics, Ivanovo State University of Chemistry and Technology, Engelsa 7, Ivanovo 153000, Russian Federation; email: [email protected] Chemicals/CAS: Gases; Organosilicon Compounds References: Lickiss, P.D., Rataboul, F., (2008) Adv. Organomet. Chem., 57, p. 1; Li, G., Pittman Jr., C.U., (2005) Macromolecules Containing Metal and Metal-Like Elements, pp. 79-131. , A. S. Abd-El-Aziz, C. E. Carraher, C. U. Pittman Jr. and M. Zeldin, Wiley, Weinheim, Germany, , Ed; Laine, R.M., (2005) J. Mater. Chem., 15, p. 3725; Cordes, D.B., Lickiss, P.D., Rataboul, F., (2010) Chem. Rev., 110, p. 2081; Olsson, K., Grönwall, C., (1961) Ark. Kemi, 17, p. 529; Kim, S.G., Choi, J., Tamaki, R., Laine, R.M., (2005) Polymer, 46, p. 4514; Takahashi, K., Sulaiman, S., Katzenstein, J.M., Snoblen, S., Laine, R.M., (2006) Aust. J. Chem., 59, p. 564; Chen, H.-J., (2004) Chem. Res. Chin. Univ., 20, p. 42; Brick, C.M., Tamaki, R., Asuncion, M.Z., Roll, M., Nemoto, T., Ouchi, Y., Chujo, Y., Laine, R.M., (2005) Macromolecules, 38, p. 4655; He, C., Xiao, Y., Huang, J., Lin, T., Mya, K.Y., Zhang, X., (2004) J. Am. Chem. Soc., 126, p. 7792; Roll, M.F., Asuncion, M.Z., Kampf, J., Laine, R.M., (2008) ACS Nano, 2, p. 320; Shklover, V.E., Struchkov, Yu.T., Makarova, N.N., Andrianov, K.A., (1979) J. Struct. Chem., 19, p. 944; Hossain, M.A., Hursthouse, M.B., Malik, K.M.A., (1979) Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem., 35, p. 2258; Bassindale, A.R., Pourny, M., Taylor, P.G., Hursthouse, M.B., Light, M.E., (2003) Angew. Chem., Int. Ed., 42, p. 3488; Lin, T., He, C., Xiao, Y., (2003) J. Phys. Chem. B, 107, p. 13788; Wann, D.A., Less, R.J., Rataboul, F., McCaffrey, P.D., Reilly, A.M., Robertson, H.E., Lickiss, P.D., Rankin, D.W.H., (2008) Organometallics, 27, p. 4183; Feher, F.J., Budzichowski, T.A., (1989) J. Organomet. Chem., 373, p. 153; Pakjamsai, C., Kawakami, Y., (2005) Des. Monomers Polym., 8, p. 423; Feher, F.J., Budzichowski, T.A., (1989) J. Organomet. Chem., 379, p. 33; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B: Condens. Matter, 37, p. 785; Ditchfield, R., Hehre, W.J., Pople, J.A., (1971) J. Chem. Phys., 54, p. 724; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; Francl, M.M., Pietro, W.J., Hehre, W.J., Binkley, J.S., Gordon, M.S., Defrees, D.J., Pople, J.A., (1982) J. Chem. Phys., 77, p. 3654; Dunning, Jr.T.H., (1989) J. Chem. Phys., 90, p. 1007; Woon, D.E., Dunning, Jr.T.H., (1993) J. Chem. Phys., 98, p. 1358; Feller, D., (1996) J. Comp. Chem., 17, p. 1571; Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., Windus, T.L., (2007) J. Chem. Inf. Model., 47, p. 1045; Granovsky, P.C., Gamess, A.A., http://classic.chem.msu.su/gran/gamess/index.html, Version 0 7Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.J., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347; Girichev, G.V., Utkin, A.N., Revichev, Yu.F., (1984) Prib. Tekh. Eksp., 2, p. 187; Girichev, G.V., Shlykov, S.A., Revichev, Yu.F., (1986) Prib. Tekh. Eksp., 4, p. 167; Shlykov, S.A., Girichev, G.V., (1988) Prib. Tekh. Eksp., 6, p. 141; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; Zakharov, A.V., Zhabanov, Yu.A., (2010) J. Mol. Struct., , 10.1016/j.molstruc.2010.01.013; Anderson, B., Seip, H.M., Strand, T.G., Stølevik, R., (1969) Acta Chem. 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PY - 2010/8/14

Y1 - 2010/8/14

N2 - The equilibrium molecular structure of octaphenyloctasilsesquioxane Si 8O12Ph8 in the gas phase has been determined by electron diffraction. It was found to have D4 point-group symmetry, with Si-O bond lengths of 1.634(15)-1.645(19) Å, and a narrow range [147.5(45)-149.8(24)°] of Si-O-Si angles. The structures of Si 8O12(p-tolyl)8 and Si8O 12(p-ClCH2C6H4)8 have been determined by X-ray diffraction and are found to have Si8O 12 cages significantly distorted from the symmetry found for Si 8O12Ph8 in the gas phase. Thus, Si-O-Si angles range between 144.2(2)-151.64(16)°for Si8O12(p-tolyl) 8, and between 138.8(2)-164.2(2)°for Si8O 12(p-ClCH2C6H4)8. These three structures show how much a Si8O12 cage may be distorted away from an ideal structure, free from intermolecular forces, by packing forces in a crystalline lattice. © The Royal Society of Chemistry 2010.

AB - The equilibrium molecular structure of octaphenyloctasilsesquioxane Si 8O12Ph8 in the gas phase has been determined by electron diffraction. It was found to have D4 point-group symmetry, with Si-O bond lengths of 1.634(15)-1.645(19) Å, and a narrow range [147.5(45)-149.8(24)°] of Si-O-Si angles. The structures of Si 8O12(p-tolyl)8 and Si8O 12(p-ClCH2C6H4)8 have been determined by X-ray diffraction and are found to have Si8O 12 cages significantly distorted from the symmetry found for Si 8O12Ph8 in the gas phase. Thus, Si-O-Si angles range between 144.2(2)-151.64(16)°for Si8O12(p-tolyl) 8, and between 138.8(2)-164.2(2)°for Si8O 12(p-ClCH2C6H4)8. These three structures show how much a Si8O12 cage may be distorted away from an ideal structure, free from intermolecular forces, by packing forces in a crystalline lattice. © The Royal Society of Chemistry 2010.

KW - Crystalline lattice

KW - Gas-phase structures

KW - Gasphase

KW - Intermolecular forces

KW - P-tolyl

KW - Packing forces

KW - Point group symmetry

KW - Chemical bonds

KW - Crystal structure

KW - Gases

KW - X ray diffraction

KW - Silicon

KW - organosilicon derivative

KW - article

KW - chemical structure

KW - chemistry

KW - gas

KW - synthesis

KW - X ray crystallography

KW - Crystallography, X-Ray

KW - Models, Molecular

KW - Molecular Structure

KW - Organosilicon Compounds

U2 - 10.1039/c000664e

DO - 10.1039/c000664e

M3 - Article

SN - 1477-9226

VL - 39

SP - 6960

EP - 6966

JO - Dalton Transactions

JF - Dalton Transactions

IS - 30

ER -