The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB 11H11, determined by the concerted use of electron diffraction and computational methods

D. Hnyk; D.A. Wann; J. Holub; M. Bühl; H.E. Robertson; D.W.H. Rankin

doi:10.1039/b714457a

The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB 11H11, determined by the concerted use of electron diffraction and computational methods

D. Hnyk, D.A. Wann, J. Holub, M. Bühl, H.E. Robertson, D.W.H. Rankin

Chemistry

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

Abstract

The molecular structure of 1-selena-closo-dodecaborane(11), 1-SeB 11H11, has been determined by the concerted use of quantum chemical calculations and gas-phase electron diffraction. The structure has C5v symmetry and is distorted from a regular icosahedron mainly through the expansion of the pentagon of boron atoms adjacent to selenium, with ra3,1(B-B) = 192.2(2) pm. The Se-B bond length is extremely well determined [ra3,1(Se-B) = 212.9(2) pm] and this is reflected by a pronounced peak in the radial-distribution curve. The accuracy of the experimental structure, as well as that calculated at the MP2/962(d) level, has been gauged by comparison of the 11B chemical shifts (calculated at two different gauge-including atomic orbitals (GIAO) levels) with experimental NMR values. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-Hartree-Fock. © The Royal Society of Chemistry.

Original language	Undefined/Unknown
Pages (from-to)	96-100
Number of pages	5
Journal	Dalton Transactions
Issue number	1
DOIs	https://doi.org/10.1039/b714457a
Publication status	Published - 2008

Bibliographical note

Cited By (since 1996):1

Export Date: 1 October 2013

Source: Scopus

doi: 10.1039/b714457a

Language of Original Document: English

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

References: Beckett, M.A., Crook, J.E., Greenwood, N.N., Kennedy, J.D., (1986) J. Chem. Soc., Dalton Trans., p. 1879. , See, for example; Jelínek, T., Baldwin, B., Scheidt, W.R., Reed, C.A., (1993) Inorg. Chem., 32, p. 1982. , The MP2/6-31G* structure is reported in; Schleyer, V.P.R., Najafian, K., (1998) Inorg. Chem., 37, p. 3454; Hnyk, D., Bühl, M., Schleyer, V.P.R., Volden, H.V., Gundersen, S., Müller, J., Paetzold, P., (1993) Inorg. Chem., 32, p. 2442; Hnyk, D., Vajda, E., Bühl, M., Schleyer, V.P.R., (1992) Inorg. Chem., 31, p. 2464. , See, for example:; Holub, J., Jelínek, T., Hnyk, D., Plzák, Z., Císarová, I., Bakardjiev, M., Tíbr, B., (2001) Chem.-Eur. J., 7, p. 1546; Tíbr, B., Tok, O.L., Milius, W., Bakardjiev, M., Holub, J., Hnyk, D., Wrackmeyer, B., (2002) Angew. Chem., Int. Ed., 41, p. 2126; Hnyk, D., Holub, J., (2006) Dalton Trans., p. 2620; Onak, T., Tseng, J., Diaz, M., Tran, D., Arias, J., Herrera, S., Brown, D., (1993) Inorg. Chem., 32, p. 487. , The insertion of Se into a boron cluster is mentioned:; Friesen, G.D., Todd, L.J., (1978) J. Chem. Soc., Chem. Commun., p. 349; 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.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; Hinchley, S.L., Robertson, H.E., Borisenko, K.B., 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, Ed., , http://www.nsccs.ac.uk, A. J. C. Wilson, Kluwer Academic Publishers, Dordrecht, Netherlands, p.245 National Service for Computational Chemistry Software (NSCCS); Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr. J., A., Pople, J.A., (2004) GAUSSIAN 03 (Revision C.02), , Gaussian, Inc., Wallingford, CT; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (2001) GAUSSIAN 98 (Revision A.10), , Gaussian, Inc., Pittsburgh, PA; Binkley, J.S., Pople, J.A., Hehre, W.J., (1980) J. Am. Chem. Soc., 102, p. 939; Gordon, M.S., Binkley, J.S., Pople, J.A., Pietro, W.J., Hehre, W.J., (1982) J. Am. Chem. Soc., 104, p. 2797; Pietro, W.J., Francl, M.M., Hehre, W.J., Defrees, D.J., Pople, J.A., Binkley, J.S., (1982) J. Am. Chem. Soc., 104, p. 5039; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; Hariharan, P.C., Pople, J.A., (1973) Theor. Chim. 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A, 111, p. 6103; 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, , Springer, Berlin, pp. 165-262 Same as 962(d), augmented with one set of diffuse s and p functions; Fleischer Ph.d. Thesis, U., (1992), Universität Bochum, GermanyBühl, M., Thiel, W., Fleischer, U., Kutzelnigg, W., (1995) J. Phys. Chem., 99, p. 4000; Baerends, E.J., Ellis, D., Ros, P., (1973) Chem. Phys., 2, p. 41; Te Velde, G., Baerends, E.J., (1992) J. Comput. Phys., 99, p. 84; Fonseca, G.C., Snijders, J.G., Te Velde, G., Baerends, E.J., (1998) Theor. Chim. Acta, 99, p. 391; Te Velde, G., Bickelhaupt, F.M., Baerends, E.J., Fonseca, G.C., Van Gisbergen, S.J.A., Snijders, J.G., Ziegler, T., (2001) J. Comput. Chem., 22, p. 391; Baerends, E.J., Autschbach, J., Bérces, A., Bo, C., Boerrigter, P.M., Cavallo, L., Chong, D.P., Ziegler, T., (2004) ADF2004.01, , http://www.scm.com, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, Netherlands; Becke, A.D., (1988) Phys. Rev. A, 38, p. 3098; Perdew, J.P., (1986) Phys. Rev. B, 33, p. 8822; Van Lenthe, E., Baerends, E.J., Snijders, J.G., (1994) J. Chem. Phys., 101, p. 9783; Van Lenthe, E., Van Leeuwen, R., Baerends, E.J., Snijders, J.G., (1996) Int. J. Quantum Chem., 57, p. 281; Van Lenthe, E., Baerends, E.J., Snijders, J.G., (1993) J. Chem. Phys., 99, p. 4597; Van Lenthe, E., Snijders, J.G., Baerends, E.J., (1996) J. Chem. Phys., 105, p. 6505; 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; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans., p. 4589; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650. , For the meaning of the antipodal effect in closo-heteroboranes see:; Bühl, M., Schleyer, V.P.R., Havlas, Z., Hnyk, D., Hermánek, S., (1991) Inorg. Chem., 30, p. 3107. , and references therein; Kaupp, M., Malkina, O.L., Malkin, V.G., Pyykkö, P., (1998) Eur. J. Chem., 4, p. 118; MacHáek, J., Pleek, J., Holub, J., Hnyk, D., Veteka, V., Císarová, I., Kaupp, M., Tíbr, B., (2006) Dalton Trans., p. 1024; (1996) J. Am. Chem. Soc., 118, p. 6317. , The GIAO-HF/6-31+G*//B3LYP/6-31G value is -35.8 ppm, see:; Schleyer, V.P.R., Najafian, K., Mebel, A.M., (1998) Inorg. Chem., 37, p. 6765; Holub, J., Bakardjiev, M., Tíbr, B., Hnyk, D., Tok, O.L., Wrackmeyer, B., (2002) Inorg. Chem., 41, p. 2817; Ouassas, A., Fenet, B., Mongeot, H., Gautheron, B., Bardky, E., Frange, B., (1995) J. Chem. Soc., Chem. Commun., p. 1663; Volkov, O., Paetzold, P., Hu, C.H., (2006) Z. Anorg. Allg. Chem., 632, p. 945. , Review:; Vyakaranam, K., Maguire, J.A., Hosmane, N.S., (2002) J. Organomet. Chem., 646, p. 21

Keywords

Boron compounds
Chemical shift
Computational methods
Electron diffraction
Molecular structure
Selenium compounds
Electron correlation
Gas-phase structure
Gauge-including atomic orbitals (GIAO) levels
Paraffins

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10.1039/b714457a

http://www.scopus.com/inward/record.url?eid=2-s2.0-37249065807&partnerID=40&md5=3228fe007fbe723a7037b967713a05e2

Cite this

@article{511e2165f62b46a19ee60b0ad5606c37,

title = "The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB 11H11, determined by the concerted use of electron diffraction and computational methods",

abstract = "The molecular structure of 1-selena-closo-dodecaborane(11), 1-SeB 11H11, has been determined by the concerted use of quantum chemical calculations and gas-phase electron diffraction. The structure has C5v symmetry and is distorted from a regular icosahedron mainly through the expansion of the pentagon of boron atoms adjacent to selenium, with ra3,1(B-B) = 192.2(2) pm. The Se-B bond length is extremely well determined [ra3,1(Se-B) = 212.9(2) pm] and this is reflected by a pronounced peak in the radial-distribution curve. The accuracy of the experimental structure, as well as that calculated at the MP2/962(d) level, has been gauged by comparison of the 11B chemical shifts (calculated at two different gauge-including atomic orbitals (GIAO) levels) with experimental NMR values. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-Hartree-Fock. {\textcopyright} The Royal Society of Chemistry.",

keywords = "Boron compounds, Chemical shift, Computational methods, Electron diffraction, Molecular structure, Selenium compounds, Electron correlation, Gas-phase structure, Gauge-including atomic orbitals (GIAO) levels, Paraffins",

author = "D. Hnyk and D.A. Wann and J. Holub and M. B{\"u}hl and H.E. Robertson and D.W.H. Rankin",

note = "Cited By (since 1996):1 Export Date: 1 October 2013 Source: Scopus doi: 10.1039/b714457a Language of Original Document: English Correspondence Address: Rankin, D.W.H.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected] References: Beckett, M.A., Crook, J.E., Greenwood, N.N., Kennedy, J.D., (1986) J. Chem. Soc., Dalton Trans., p. 1879. , See, for example; Jel{\'i}nek, T., Baldwin, B., Scheidt, W.R., Reed, C.A., (1993) Inorg. Chem., 32, p. 1982. , The MP2/6-31G* structure is reported in; Schleyer, V.P.R., Najafian, K., (1998) Inorg. Chem., 37, p. 3454; Hnyk, D., B{\"u}hl, M., Schleyer, V.P.R., Volden, H.V., Gundersen, S., M{\"u}ller, J., Paetzold, P., (1993) Inorg. Chem., 32, p. 2442; Hnyk, D., Vajda, E., B{\"u}hl, M., Schleyer, V.P.R., (1992) Inorg. Chem., 31, p. 2464. , See, for example:; Holub, J., Jel{\'i}nek, T., Hnyk, D., Plz{\'a}k, Z., C{\'i}sarov{\'a}, I., Bakardjiev, M., T{\'i}br, B., (2001) Chem.-Eur. J., 7, p. 1546; T{\'i}br, B., Tok, O.L., Milius, W., Bakardjiev, M., Holub, J., Hnyk, D., Wrackmeyer, B., (2002) Angew. Chem., Int. Ed., 41, p. 2126; Hnyk, D., Holub, J., (2006) Dalton Trans., p. 2620; Onak, T., Tseng, J., Diaz, M., Tran, D., Arias, J., Herrera, S., Brown, D., (1993) Inorg. Chem., 32, p. 487. , The insertion of Se into a boron cluster is mentioned:; Friesen, G.D., Todd, L.J., (1978) J. Chem. Soc., Chem. Commun., p. 349; 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.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; Hinchley, S.L., Robertson, H.E., Borisenko, K.B., 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, Ed., , http://www.nsccs.ac.uk, A. J. C. Wilson, Kluwer Academic Publishers, Dordrecht, Netherlands, p.245 National Service for Computational Chemistry Software (NSCCS); Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr. J., A., Pople, J.A., (2004) GAUSSIAN 03 (Revision C.02), , Gaussian, Inc., Wallingford, CT; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (2001) GAUSSIAN 98 (Revision A.10), , Gaussian, Inc., Pittsburgh, PA; Binkley, J.S., Pople, J.A., Hehre, W.J., (1980) J. Am. Chem. Soc., 102, p. 939; Gordon, M.S., Binkley, J.S., Pople, J.A., Pietro, W.J., Hehre, W.J., (1982) J. Am. Chem. Soc., 104, p. 2797; Pietro, W.J., Francl, M.M., Hehre, W.J., Defrees, D.J., Pople, J.A., Binkley, J.S., (1982) J. Am. Chem. Soc., 104, p. 5039; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; Hariharan, P.C., Pople, J.A., (1973) Theor. Chim. Acta, 28, p. 213; Gordon, M.S., (1980) Chem. Phys. Lett., 76, p. 163; 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; Binning, R.C., Curtiss, L.A., (1990) J. Comput. Chem., 11, p. 1206; Dunning, T.H., (1977) J. Chem. Phys., 66, p. 1382; Hnyk, D., B{\"u}hl, M., Holub, J., Hayes, S.A., Wann, D.A., MacKie, I.D., Borisenko, K.B., Rankin, D.W.H., (2006) Inorg. Chem., 45, p. 6014; Berger, A., Dolg, M., K{\"u}chle, W., Stoll, H., Preuss, H., (1993) Mol. Phys., 80, p. 1431; El-Nahas, E., Schleyer, V.P.R., (1994) J. Comput. Chem., 15, p. 596; (1984) Gaussian Basis Sets for Molecular Calculations, Ed., , S. Huzinaga, Elsevier, New York, NY; Sipachev, V.A., (1985) THEOCHEM, 121, p. 143; Sipachev, V.A., (2001) J. Mol. Struct., 567, p. 67; McCaffrey, P.D., Mawhorter, R.J., Turner, A.R., Brain, P.T., Rankin, D.W.H., (2007) J. Phys. Chem. A, 111, p. 6103; 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, , Springer, Berlin, pp. 165-262 Same as 962(d), augmented with one set of diffuse s and p functions; Fleischer Ph.d. Thesis, U., (1992), Universit{\"a}t Bochum, GermanyB{\"u}hl, M., Thiel, W., Fleischer, U., Kutzelnigg, W., (1995) J. Phys. Chem., 99, p. 4000; Baerends, E.J., Ellis, D., Ros, P., (1973) Chem. Phys., 2, p. 41; Te Velde, G., Baerends, E.J., (1992) J. Comput. Phys., 99, p. 84; Fonseca, G.C., Snijders, J.G., Te Velde, G., Baerends, E.J., (1998) Theor. Chim. Acta, 99, p. 391; Te Velde, G., Bickelhaupt, F.M., Baerends, E.J., Fonseca, G.C., Van Gisbergen, S.J.A., Snijders, J.G., Ziegler, T., (2001) J. Comput. Chem., 22, p. 391; Baerends, E.J., Autschbach, J., B{\'e}rces, A., Bo, C., Boerrigter, P.M., Cavallo, L., Chong, D.P., Ziegler, T., (2004) ADF2004.01, , http://www.scm.com, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, Netherlands; Becke, A.D., (1988) Phys. Rev. A, 38, p. 3098; Perdew, J.P., (1986) Phys. Rev. B, 33, p. 8822; Van Lenthe, E., Baerends, E.J., Snijders, J.G., (1994) J. Chem. Phys., 101, p. 9783; Van Lenthe, E., Van Leeuwen, R., Baerends, E.J., Snijders, J.G., (1996) Int. J. Quantum Chem., 57, p. 281; Van Lenthe, E., Baerends, E.J., Snijders, J.G., (1993) J. Chem. Phys., 99, p. 4597; Van Lenthe, E., Snijders, J.G., Baerends, E.J., (1996) J. Chem. Phys., 105, p. 6505; 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; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans., p. 4589; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650. , For the meaning of the antipodal effect in closo-heteroboranes see:; B{\"u}hl, M., Schleyer, V.P.R., Havlas, Z., Hnyk, D., Herm{\'a}nek, S., (1991) Inorg. Chem., 30, p. 3107. , and references therein; Kaupp, M., Malkina, O.L., Malkin, V.G., Pyykk{\"o}, P., (1998) Eur. J. Chem., 4, p. 118; MacH{\'a}ek, J., Pleek, J., Holub, J., Hnyk, D., Veteka, V., C{\'i}sarov{\'a}, I., Kaupp, M., T{\'i}br, B., (2006) Dalton Trans., p. 1024; (1996) J. Am. Chem. Soc., 118, p. 6317. , The GIAO-HF/6-31+G*//B3LYP/6-31G value is -35.8 ppm, see:; Schleyer, V.P.R., Najafian, K., Mebel, A.M., (1998) Inorg. Chem., 37, p. 6765; Holub, J., Bakardjiev, M., T{\'i}br, B., Hnyk, D., Tok, O.L., Wrackmeyer, B., (2002) Inorg. Chem., 41, p. 2817; Ouassas, A., Fenet, B., Mongeot, H., Gautheron, B., Bardky, E., Frange, B., (1995) J. Chem. Soc., Chem. Commun., p. 1663; Volkov, O., Paetzold, P., Hu, C.H., (2006) Z. Anorg. Allg. Chem., 632, p. 945. , Review:; Vyakaranam, K., Maguire, J.A., Hosmane, N.S., (2002) J. Organomet. Chem., 646, p. 21",

year = "2008",

doi = "10.1039/b714457a",

language = "Undefined/Unknown",

pages = "96--100",

journal = "Dalton Transactions",

issn = "1477-9226",

publisher = "The Royal Society of Chemistry",

number = "1",

}

TY - JOUR

T1 - The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB 11H11, determined by the concerted use of electron diffraction and computational methods

AU - Hnyk, D.

AU - Wann, D.A.

AU - Holub, J.

AU - Bühl, M.

AU - Robertson, H.E.

AU - Rankin, D.W.H.

N1 - Cited By (since 1996):1 Export Date: 1 October 2013 Source: Scopus doi: 10.1039/b714457a Language of Original Document: English Correspondence Address: Rankin, D.W.H.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected] References: Beckett, M.A., Crook, J.E., Greenwood, N.N., Kennedy, J.D., (1986) J. Chem. Soc., Dalton Trans., p. 1879. , See, for example; Jelínek, T., Baldwin, B., Scheidt, W.R., Reed, C.A., (1993) Inorg. Chem., 32, p. 1982. , The MP2/6-31G* structure is reported in; Schleyer, V.P.R., Najafian, K., (1998) Inorg. Chem., 37, p. 3454; Hnyk, D., Bühl, M., Schleyer, V.P.R., Volden, H.V., Gundersen, S., Müller, J., Paetzold, P., (1993) Inorg. Chem., 32, p. 2442; Hnyk, D., Vajda, E., Bühl, M., Schleyer, V.P.R., (1992) Inorg. Chem., 31, p. 2464. , See, for example:; Holub, J., Jelínek, T., Hnyk, D., Plzák, Z., Císarová, I., Bakardjiev, M., Tíbr, B., (2001) Chem.-Eur. J., 7, p. 1546; Tíbr, B., Tok, O.L., Milius, W., Bakardjiev, M., Holub, J., Hnyk, D., Wrackmeyer, B., (2002) Angew. Chem., Int. Ed., 41, p. 2126; Hnyk, D., Holub, J., (2006) Dalton Trans., p. 2620; Onak, T., Tseng, J., Diaz, M., Tran, D., Arias, J., Herrera, S., Brown, D., (1993) Inorg. Chem., 32, p. 487. , The insertion of Se into a boron cluster is mentioned:; Friesen, G.D., Todd, L.J., (1978) J. Chem. Soc., Chem. Commun., p. 349; 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.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; Hinchley, S.L., Robertson, H.E., Borisenko, K.B., 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, Ed., , http://www.nsccs.ac.uk, A. J. C. Wilson, Kluwer Academic Publishers, Dordrecht, Netherlands, p.245 National Service for Computational Chemistry Software (NSCCS); Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr. J., A., Pople, J.A., (2004) GAUSSIAN 03 (Revision C.02), , Gaussian, Inc., Wallingford, CT; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (2001) GAUSSIAN 98 (Revision A.10), , Gaussian, Inc., Pittsburgh, PA; Binkley, J.S., Pople, J.A., Hehre, W.J., (1980) J. Am. Chem. Soc., 102, p. 939; Gordon, M.S., Binkley, J.S., Pople, J.A., Pietro, W.J., Hehre, W.J., (1982) J. Am. Chem. Soc., 104, p. 2797; Pietro, W.J., Francl, M.M., Hehre, W.J., Defrees, D.J., Pople, J.A., Binkley, J.S., (1982) J. Am. Chem. Soc., 104, p. 5039; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; Hariharan, P.C., Pople, J.A., (1973) Theor. Chim. 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A, 111, p. 6103; 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, , Springer, Berlin, pp. 165-262 Same as 962(d), augmented with one set of diffuse s and p functions; Fleischer Ph.d. Thesis, U., (1992), Universität Bochum, GermanyBühl, M., Thiel, W., Fleischer, U., Kutzelnigg, W., (1995) J. Phys. Chem., 99, p. 4000; Baerends, E.J., Ellis, D., Ros, P., (1973) Chem. Phys., 2, p. 41; Te Velde, G., Baerends, E.J., (1992) J. Comput. Phys., 99, p. 84; Fonseca, G.C., Snijders, J.G., Te Velde, G., Baerends, E.J., (1998) Theor. Chim. Acta, 99, p. 391; Te Velde, G., Bickelhaupt, F.M., Baerends, E.J., Fonseca, G.C., Van Gisbergen, S.J.A., Snijders, J.G., Ziegler, T., (2001) J. Comput. 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Soc., Dalton Trans., p. 4589; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650. , For the meaning of the antipodal effect in closo-heteroboranes see:; Bühl, M., Schleyer, V.P.R., Havlas, Z., Hnyk, D., Hermánek, S., (1991) Inorg. Chem., 30, p. 3107. , and references therein; Kaupp, M., Malkina, O.L., Malkin, V.G., Pyykkö, P., (1998) Eur. J. Chem., 4, p. 118; MacHáek, J., Pleek, J., Holub, J., Hnyk, D., Veteka, V., Císarová, I., Kaupp, M., Tíbr, B., (2006) Dalton Trans., p. 1024; (1996) J. Am. Chem. Soc., 118, p. 6317. , The GIAO-HF/6-31+G*//B3LYP/6-31G value is -35.8 ppm, see:; Schleyer, V.P.R., Najafian, K., Mebel, A.M., (1998) Inorg. Chem., 37, p. 6765; Holub, J., Bakardjiev, M., Tíbr, B., Hnyk, D., Tok, O.L., Wrackmeyer, B., (2002) Inorg. Chem., 41, p. 2817; Ouassas, A., Fenet, B., Mongeot, H., Gautheron, B., Bardky, E., Frange, B., (1995) J. Chem. Soc., Chem. Commun., p. 1663; Volkov, O., Paetzold, P., Hu, C.H., (2006) Z. Anorg. Allg. Chem., 632, p. 945. , Review:; Vyakaranam, K., Maguire, J.A., Hosmane, N.S., (2002) J. Organomet. Chem., 646, p. 21

PY - 2008

Y1 - 2008

N2 - The molecular structure of 1-selena-closo-dodecaborane(11), 1-SeB 11H11, has been determined by the concerted use of quantum chemical calculations and gas-phase electron diffraction. The structure has C5v symmetry and is distorted from a regular icosahedron mainly through the expansion of the pentagon of boron atoms adjacent to selenium, with ra3,1(B-B) = 192.2(2) pm. The Se-B bond length is extremely well determined [ra3,1(Se-B) = 212.9(2) pm] and this is reflected by a pronounced peak in the radial-distribution curve. The accuracy of the experimental structure, as well as that calculated at the MP2/962(d) level, has been gauged by comparison of the 11B chemical shifts (calculated at two different gauge-including atomic orbitals (GIAO) levels) with experimental NMR values. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-Hartree-Fock. © The Royal Society of Chemistry.

AB - The molecular structure of 1-selena-closo-dodecaborane(11), 1-SeB 11H11, has been determined by the concerted use of quantum chemical calculations and gas-phase electron diffraction. The structure has C5v symmetry and is distorted from a regular icosahedron mainly through the expansion of the pentagon of boron atoms adjacent to selenium, with ra3,1(B-B) = 192.2(2) pm. The Se-B bond length is extremely well determined [ra3,1(Se-B) = 212.9(2) pm] and this is reflected by a pronounced peak in the radial-distribution curve. The accuracy of the experimental structure, as well as that calculated at the MP2/962(d) level, has been gauged by comparison of the 11B chemical shifts (calculated at two different gauge-including atomic orbitals (GIAO) levels) with experimental NMR values. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-Hartree-Fock. © The Royal Society of Chemistry.

KW - Boron compounds

KW - Chemical shift

KW - Computational methods

KW - Electron diffraction

KW - Molecular structure

KW - Selenium compounds

KW - Electron correlation

KW - Gas-phase structure

KW - Gauge-including atomic orbitals (GIAO) levels

KW - Paraffins

U2 - 10.1039/b714457a

DO - 10.1039/b714457a

M3 - Article

SN - 1477-9226

SP - 96

EP - 100

JO - Dalton Transactions

JF - Dalton Transactions

IS - 1

ER -