Structures of, and related consequences of deprotonation on, Two Cs-symmetric arachno nine-vertex heteroboranes, 4,6-X2B7H9 (X = CH2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

D.A. Wann; P.D. Lane; H.E. Robertson; J. Holub; D. Hnyk

doi:10.1021/ic302776d

Structures of, and related consequences of deprotonation on, Two C_s-symmetric arachno nine-vertex heteroboranes, 4,6-X₂B₇H₉ (X = CH₂; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

D.A. Wann, P.D. Lane, H.E. Robertson, J. Holub, D. Hnyk

Chemistry

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

Abstract

Gas-phase structure determinations have been performed for arachno-4,6-(CH₂)₂B₇H₉ and arachno-4,6-S₂B₇H₉ by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental ¹¹B NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental δ(¹¹B) NMR was found to be consistently good for all four species investigated.

Original language	English
Pages (from-to)	4502-4508
Journal	Inorganic Chemistry
Volume	52
Issue number	8
DOIs	https://doi.org/10.1021/ic302776d
Publication status	Published - 15 Apr 2013

Bibliographical note

Export Date: 1 October 2013

Source: Scopus

CODEN: INOCA

doi: 10.1021/ic302776d

Language of Original Document: English

Correspondence Address: Wann, D.A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected]

References: Štíbr, B., (1992) Chem. Rev., 92, p. 225; Getman, T.D., Krause, J.A., Niedenzu, P.M., Shore, S.G., (1989) Inorg. Chem., 28, p. 1507. , references therein; Williams, R.E., (1976) Adv. Inorg. Chem. Radiochem., 18, p. 95; Beckett, M.A., Crook, J.E., Kennedy, J.D., (1986) J. Chem. Soc., Dalton Trans., p. 1879; Hnyk, D., Hofmann, M., Schleyer V. P, R., (1999) Collect. Czech. Chem. Commun., 64, p. 993; Tebbe, F.N., Garrett, P.M., Hawthorne, M.F., (1968) J. Am. Chem. Soc., 90, p. 869; Plešek, J., Heřmánek, S., Janoušek, Z., (1977) Collect. Czech. Chem. Commun., 42, p. 785; Ott, J.J., Gimarc, B.M., (1986) J. Am. Chem. Soc., 108, p. 4303; Hnyk, D., Bühl, M., Holub, J., Gates, S.A., Wann, D.A., MacKie, I.D., Borisenko, K.B., Rankin, D.W.H., (2006) Inorg. Chem., 45, p. 6014; Hnyk, D., Holub, J., Hayes, S.A., Robinson, M.F., Wann, D.A., Robertson, H.E., Rankin, D.W.H., (2006) Inorg. Chem., 45, p. 8442; Mitzel, N.W., Smart, B.A., Blake, A.J., Robertson, H.E., Rankin, D.W.H., (1996) J. Phys. Chem., 100, p. 9339; Blake, A.J., Brain, P.T., McNab, H., Miller, J., Morrison, C.A., Parsons, S., Rankin, D.W.H., Smart, B.A., (1996) J. Phys. Chem., 100, p. 12280; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650; Brain, P.T., Donohoe, D.J., Hnyk, D., Rankin, D.W.H., Reed, D., Reid, B.D., Robertson, H.E., Welch, A.J., (1996) Inorg. Chem., 35, p. 1701; Muhammad, S., Xu, H., Liao, Y., Kan, Y., Su, Z., (2009) J. Am. Chem. Soc., 131, p. 11833; Hnyk, D., Rankin, D.W.H., (2009) Dalton Trans., p. 585. , See, for example, and references therein; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09, , revision A.01; Gaussian, Inc. Wallingford, CT; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 213; Hariharan, P.C., Pople, J.A., (1973) Theor. Chim. Acta, 28, p. 213; Gordon, M.S., (1980) Chem. Phys. Lett., 76, p. 163; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1992) Phys. Rev. B, 37, p. 785; Zhao, Y., Truhlar, D.G., (2008) Theor. Chem. Acc., 120, p. 215; Møller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618; Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A., (1980) J. Chem. Phys., 72, p. 650; McLean, A.D., Chandler, G.S., (1980) J. Chem. Phys., 72, p. 5639; Dunning, T.H., (1989) J. Chem. Phys., 90, p. 1007; Kendall, R.A., Dunning, T.H., Harrison, R.J., (1992) J. Chem. Phys., 96, p. 6796; Woon, D.E., Dunning, T.H., (1993) J. Chem. Phys., 98, p. 1358; Ditchfield, R., (1974) Mol. Phys., 27, p. 789; Wolinski, K., Hinton, J.F., Pulay, P., (1990) J. Am. Chem. Soc., 112, p. 8251; Gauss, J., (1993) J. Chem. Phys., 99, p. 3629; Kutzelnigg, W., Fleischer, U., Schindler, M., (1990) NMR Basic Principles and Progress, 23, pp. 165-262. , Springer: Berlin, Germany, Vol; Onak, T., Tseng, J., Diaz, M., Tran, D., Arias, J., Herrera, S., Brown, D., (1993) Inorg. Chem., 32, p. 487; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.R., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2004) Dalton Trans., p. 3221; Hinchley, S.L., Robertson, H.E., Borisenko, K.R., Turner, A.R., Johnston, B.F., Rankin, D.W.H., Ahmadian, M., Cowley, A.H., (2004) Dalton Trans., p. 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 100, p. 245; Hnyk, D., Brain, P.T., Robertson, H.E., Rankin, D.W.H., Hofmann, M., Schleyer V. P, R., Bühl, M., (1994) J. Chem. Soc., Dalton Trans., p. 2885; Sipachev, V.A., (1985) J. Mol. Struct., 121, p. 143; Woon, D.E., Dunning, T.H., (1995) J. Chem. Phys., 103, p. 4572; Hnyk, D., Hofmann, M., Schleyer V. P, R., Bühl, M., Rankin, D.W.H., (1996) J. Phys. Chem., 100, p. 3435

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10.1021/ic302776d

http://www.scopus.com/inward/record.url?eid=2-s2.0-84876177013&partnerID=40&md5=12fe26be90bf98b7eb3ae373bb75b0f0

TRED: Towards molecular movies:exploring reaction dynamics using electron diffraction
Wann, D. A. (Principal investigator)
EPSRC
1/09/13 → 31/07/15
Project: Research project (funded) › Research

Cite this

@article{e14a1264dd9e4c1096f9afbc234ebbd9,

title = "Structures of, and related consequences of deprotonation on, Two Cs-symmetric arachno nine-vertex heteroboranes, 4,6-X2B7H9 (X = CH2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR",

abstract = "Gas-phase structure determinations have been performed for arachno-4,6-(CH2)2B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental 11B NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental δ(11B) NMR was found to be consistently good for all four species investigated.",

author = "D.A. Wann and P.D. Lane and H.E. Robertson and J. Holub and D. Hnyk",

note = "Export Date: 1 October 2013 Source: Scopus CODEN: INOCA doi: 10.1021/ic302776d Language of Original Document: English Correspondence Address: Wann, D.A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected] References: {\v S}t{\'i}br, B., (1992) Chem. Rev., 92, p. 225; Getman, T.D., Krause, J.A., Niedenzu, P.M., Shore, S.G., (1989) Inorg. Chem., 28, p. 1507. , references therein; Williams, R.E., (1976) Adv. Inorg. Chem. Radiochem., 18, p. 95; Beckett, M.A., Crook, J.E., Kennedy, J.D., (1986) J. Chem. Soc., Dalton Trans., p. 1879; Hnyk, D., Hofmann, M., Schleyer V. P, R., (1999) Collect. Czech. Chem. Commun., 64, p. 993; Tebbe, F.N., Garrett, P.M., Hawthorne, M.F., (1968) J. Am. Chem. Soc., 90, p. 869; Ple{\v s}ek, J., He{\v r}m{\'a}nek, S., Janou{\v s}ek, Z., (1977) Collect. Czech. Chem. Commun., 42, p. 785; Ott, J.J., Gimarc, B.M., (1986) J. Am. Chem. Soc., 108, p. 4303; Hnyk, D., B{\"u}hl, M., Holub, J., Gates, S.A., Wann, D.A., MacKie, I.D., Borisenko, K.B., Rankin, D.W.H., (2006) Inorg. Chem., 45, p. 6014; Hnyk, D., Holub, J., Hayes, S.A., Robinson, M.F., Wann, D.A., Robertson, H.E., Rankin, D.W.H., (2006) Inorg. Chem., 45, p. 8442; Mitzel, N.W., Smart, B.A., Blake, A.J., Robertson, H.E., Rankin, D.W.H., (1996) J. Phys. Chem., 100, p. 9339; Blake, A.J., Brain, P.T., McNab, H., Miller, J., Morrison, C.A., Parsons, S., Rankin, D.W.H., Smart, B.A., (1996) J. Phys. Chem., 100, p. 12280; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650; Brain, P.T., Donohoe, D.J., Hnyk, D., Rankin, D.W.H., Reed, D., Reid, B.D., Robertson, H.E., Welch, A.J., (1996) Inorg. Chem., 35, p. 1701; Muhammad, S., Xu, H., Liao, Y., Kan, Y., Su, Z., (2009) J. Am. Chem. Soc., 131, p. 11833; Hnyk, D., Rankin, D.W.H., (2009) Dalton Trans., p. 585. , See, for example, and references therein; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09, , revision A.01; Gaussian, Inc. Wallingford, CT; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 213; Hariharan, P.C., Pople, J.A., (1973) Theor. Chim. Acta, 28, p. 213; Gordon, M.S., (1980) Chem. Phys. Lett., 76, p. 163; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1992) Phys. Rev. B, 37, p. 785; Zhao, Y., Truhlar, D.G., (2008) Theor. Chem. Acc., 120, p. 215; M{\o}ller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618; Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A., (1980) J. Chem. Phys., 72, p. 650; McLean, A.D., Chandler, G.S., (1980) J. Chem. Phys., 72, p. 5639; Dunning, T.H., (1989) J. Chem. Phys., 90, p. 1007; Kendall, R.A., Dunning, T.H., Harrison, R.J., (1992) J. Chem. Phys., 96, p. 6796; Woon, D.E., Dunning, T.H., (1993) J. Chem. Phys., 98, p. 1358; Ditchfield, R., (1974) Mol. Phys., 27, p. 789; Wolinski, K., Hinton, J.F., Pulay, P., (1990) J. Am. Chem. Soc., 112, p. 8251; Gauss, J., (1993) J. Chem. Phys., 99, p. 3629; Kutzelnigg, W., Fleischer, U., Schindler, M., (1990) NMR Basic Principles and Progress, 23, pp. 165-262. , Springer: Berlin, Germany, Vol; Onak, T., Tseng, J., Diaz, M., Tran, D., Arias, J., Herrera, S., Brown, D., (1993) Inorg. Chem., 32, p. 487; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.R., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2004) Dalton Trans., p. 3221; Hinchley, S.L., Robertson, H.E., Borisenko, K.R., Turner, A.R., Johnston, B.F., Rankin, D.W.H., Ahmadian, M., Cowley, A.H., (2004) Dalton Trans., p. 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 100, p. 245; Hnyk, D., Brain, P.T., Robertson, H.E., Rankin, D.W.H., Hofmann, M., Schleyer V. P, R., B{\"u}hl, M., (1994) J. Chem. Soc., Dalton Trans., p. 2885; Sipachev, V.A., (1985) J. Mol. Struct., 121, p. 143; Woon, D.E., Dunning, T.H., (1995) J. Chem. Phys., 103, p. 4572; Hnyk, D., Hofmann, M., Schleyer V. P, R., B{\"u}hl, M., Rankin, D.W.H., (1996) J. Phys. Chem., 100, p. 3435",

year = "2013",

month = apr,

day = "15",

doi = "10.1021/ic302776d",

language = "English",

volume = "52",

pages = "4502--4508",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "8",

}

Structures of, and related consequences of deprotonation on, Two C_s-symmetric arachno nine-vertex heteroboranes, 4,6-X₂B₇H₉ (X = CH₂; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR. / Wann, D.A.; Lane, P.D.; Robertson, H.E. et al.
In: Inorganic Chemistry, Vol. 52, No. 8, 15.04.2013, p. 4502-4508.

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

TY - JOUR

T1 - Structures of, and related consequences of deprotonation on, Two Cs-symmetric arachno nine-vertex heteroboranes, 4,6-X2B7H9 (X = CH2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

AU - Wann, D.A.

AU - Lane, P.D.

AU - Robertson, H.E.

AU - Holub, J.

AU - Hnyk, D.

N1 - Export Date: 1 October 2013 Source: Scopus CODEN: INOCA doi: 10.1021/ic302776d Language of Original Document: English Correspondence Address: Wann, D.A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected] References: Štíbr, B., (1992) Chem. Rev., 92, p. 225; Getman, T.D., Krause, J.A., Niedenzu, P.M., Shore, S.G., (1989) Inorg. Chem., 28, p. 1507. , references therein; Williams, R.E., (1976) Adv. Inorg. Chem. Radiochem., 18, p. 95; Beckett, M.A., Crook, J.E., Kennedy, J.D., (1986) J. Chem. Soc., Dalton Trans., p. 1879; Hnyk, D., Hofmann, M., Schleyer V. P, R., (1999) Collect. Czech. Chem. Commun., 64, p. 993; Tebbe, F.N., Garrett, P.M., Hawthorne, M.F., (1968) J. Am. Chem. Soc., 90, p. 869; Plešek, J., Heřmánek, S., Janoušek, Z., (1977) Collect. Czech. Chem. Commun., 42, p. 785; Ott, J.J., Gimarc, B.M., (1986) J. Am. Chem. Soc., 108, p. 4303; Hnyk, D., Bühl, M., Holub, J., Gates, S.A., Wann, D.A., MacKie, I.D., Borisenko, K.B., Rankin, D.W.H., (2006) Inorg. Chem., 45, p. 6014; Hnyk, D., Holub, J., Hayes, S.A., Robinson, M.F., Wann, D.A., Robertson, H.E., Rankin, D.W.H., (2006) Inorg. Chem., 45, p. 8442; Mitzel, N.W., Smart, B.A., Blake, A.J., Robertson, H.E., Rankin, D.W.H., (1996) J. Phys. Chem., 100, p. 9339; Blake, A.J., Brain, P.T., McNab, H., Miller, J., Morrison, C.A., Parsons, S., Rankin, D.W.H., Smart, B.A., (1996) J. Phys. Chem., 100, p. 12280; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650; Brain, P.T., Donohoe, D.J., Hnyk, D., Rankin, D.W.H., Reed, D., Reid, B.D., Robertson, H.E., Welch, A.J., (1996) Inorg. Chem., 35, p. 1701; Muhammad, S., Xu, H., Liao, Y., Kan, Y., Su, Z., (2009) J. Am. Chem. Soc., 131, p. 11833; Hnyk, D., Rankin, D.W.H., (2009) Dalton Trans., p. 585. , See, for example, and references therein; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09, , revision A.01; Gaussian, Inc. Wallingford, CT; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 213; Hariharan, P.C., Pople, J.A., (1973) Theor. Chim. Acta, 28, p. 213; Gordon, M.S., (1980) Chem. Phys. Lett., 76, p. 163; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1992) Phys. Rev. B, 37, p. 785; Zhao, Y., Truhlar, D.G., (2008) Theor. Chem. Acc., 120, p. 215; Møller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618; Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A., (1980) J. Chem. Phys., 72, p. 650; McLean, A.D., Chandler, G.S., (1980) J. Chem. Phys., 72, p. 5639; Dunning, T.H., (1989) J. Chem. Phys., 90, p. 1007; Kendall, R.A., Dunning, T.H., Harrison, R.J., (1992) J. Chem. Phys., 96, p. 6796; Woon, D.E., Dunning, T.H., (1993) J. Chem. Phys., 98, p. 1358; Ditchfield, R., (1974) Mol. Phys., 27, p. 789; Wolinski, K., Hinton, J.F., Pulay, P., (1990) J. Am. Chem. Soc., 112, p. 8251; Gauss, J., (1993) J. Chem. Phys., 99, p. 3629; Kutzelnigg, W., Fleischer, U., Schindler, M., (1990) NMR Basic Principles and Progress, 23, pp. 165-262. , Springer: Berlin, Germany, Vol; Onak, T., Tseng, J., Diaz, M., Tran, D., Arias, J., Herrera, S., Brown, D., (1993) Inorg. Chem., 32, p. 487; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.R., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2004) Dalton Trans., p. 3221; Hinchley, S.L., Robertson, H.E., Borisenko, K.R., Turner, A.R., Johnston, B.F., Rankin, D.W.H., Ahmadian, M., Cowley, A.H., (2004) Dalton Trans., p. 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 100, p. 245; Hnyk, D., Brain, P.T., Robertson, H.E., Rankin, D.W.H., Hofmann, M., Schleyer V. P, R., Bühl, M., (1994) J. Chem. Soc., Dalton Trans., p. 2885; Sipachev, V.A., (1985) J. Mol. Struct., 121, p. 143; Woon, D.E., Dunning, T.H., (1995) J. Chem. Phys., 103, p. 4572; Hnyk, D., Hofmann, M., Schleyer V. P, R., Bühl, M., Rankin, D.W.H., (1996) J. Phys. Chem., 100, p. 3435

PY - 2013/4/15

Y1 - 2013/4/15

N2 - Gas-phase structure determinations have been performed for arachno-4,6-(CH2)2B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental 11B NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental δ(11B) NMR was found to be consistently good for all four species investigated.

AB - Gas-phase structure determinations have been performed for arachno-4,6-(CH2)2B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental 11B NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental δ(11B) NMR was found to be consistently good for all four species investigated.

U2 - 10.1021/ic302776d

DO - 10.1021/ic302776d

M3 - Article

SN - 0020-1669

VL - 52

SP - 4502

EP - 4508

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 8

ER -