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2013 | 11 | 3 | 457-463
Article title

Weak sulfur-sulfur interactions between chemically-identical atoms

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EN
Abstracts
EN
Abstract Experimentally-known sulfur-sulfur distances shorter than the sum of van der Waals radii and involving two chemically-identical sulfur atoms are examined at several levels of theory (BP86/6-31G** to CCSD(T)/6-311+G**). None of the theoretical methods predict an attractive interaction from an energetic point of view, even though molecular orbitals stretching between the two sulfur atoms have been identified. Most likely, if there is indeed an attractive interaction force between chemically identical sulfur atoms, its value is comparable to the accuracy of the methods employed here - implying an attractive interaction below 1 kcal/mol. The investigation includes some simple models of 1,6,12,17-tetrathiacyclodocosa-2,4,13,15-tetrayne which was previously shown to have an S-S interaction involving two chemically-identical atoms. Attractive interactions calculated for these latter models are shown to arise from S-HC weak bonding, with the S-S interaction being again repulsive. Graphical abstract [...]
Publisher
Journal
Year
Volume
11
Issue
3
Pages
457-463
Physical description
Dates
published
1 - 3 - 2013
online
28 - 12 - 2012
References
  • [1] J.M. Williams, J.R. Ferraro, R.J. Thorn, K.D. Carlson, U. Geiser, H.H. Wang, M. Kini, M.-H. Whangbo, Organic Superconductors (including Fullerenes). Synthesis, Structure, Properties and Theory (Prentice Hall, Englewood Cliffs, NJ, 1992) Vol. 3
  • [2] C. Mealli, A. Ienco, A. Poduska, R. Hoffmann, Angew. Chem. Int. Ed. 47, 2864 (2008) http://dx.doi.org/10.1002/anie.200705296[Crossref]
  • [3] V. Bercean, C. Crainic, I. Haiduc, M.H. Mahon, K.C. Molloy, M.M. Venter, P.J. Wilson, J. Chem. Soc., Dalton Trans. 1036 (2002) [Crossref]
  • [4] M.M. Venter, V.N. Bercean, R.A. Varga, V. Sasca, T. Petrisor jr., L. Ciontea, Studia Univ. Babes-Bolyai, Chemia XLV, 217 (2010)
  • [5] A.S. Galstyan, S.D. Zaric, E.W. Knapp, J. Biol. Inorg. Chem. 10, 343 (2005) http://dx.doi.org/10.1007/s00775-005-0642-8[Crossref]
  • [6] F. Zordan, L. Brammer, P. Sherwood, J. Am. Chem. Soc. 127, 5979 (2005) http://dx.doi.org/10.1021/ja0435182[Crossref]
  • [7] J.P. Garcia-Teran, O. Castillo, A. Luque, U. Garcia-Couceiro, G. Beobide, P. Roman, Dalton Trans. 902 (2006)
  • [8] Q. Li, S. Gusarov, S. Evoy, A. Kovalenko, J. Phys. Chem. B 113, 9958 (2009) http://dx.doi.org/10.1021/jp902668c[Crossref]
  • [9] D.B. Ninkovic, G.V. Janjic, S.D. Zaric, Cryst. Growth Des 12, 1060 (2012) http://dx.doi.org/10.1021/cg201389y[Crossref]
  • [10] B.D. Ostojic, G.V. Janjic, S.D. Zaric, Chem. Commun. 6546 (2008)
  • [11] H. Fang, X.G. Zhang, S.G. Wang, Phys. Chem. Chem. Phys. 11, 5796 (2009) http://dx.doi.org/10.1039/b821546d[Crossref]
  • [12] P. Pyykko, P. Zaleski-Ejgierd, J. Chem. Phys. 128, 124309 (2008) http://dx.doi.org/10.1063/1.2842081[Crossref]
  • [13] H. de la Riva, A. Pintado-Alba, M. Nieuwenhuyzen, C. Hardacre, M.C. Lagunas, Chem. Commun. (Camb.) 4970 (2005)
  • [14] SPARTAN’ 06 for Windows (Wavefunction Inc., Irvine, CA, 2006)
  • [15] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J. Montgomery, J. A., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 09 (Gaussian, Inc., Wallingford CT, 2009)
  • [16] S.F. Boys, F. Benardi, Mol. Phys. 19, 553 (1970) http://dx.doi.org/10.1080/00268977000101561[Crossref]
  • [17] T. Leininger, H. Stoll, H.-J. Werner, A. Savin, Chem. Phys. Lett. 275, 151 (1997) http://dx.doi.org/10.1016/S0009-2614(97)00758-6[Crossref]
  • [18] M. Kamiya, T. Tsuneda, K. Hirao, J. Chem. Phys. 117, 6010 (2002) http://dx.doi.org/10.1063/1.1501132[Crossref]
  • [19] C. Bleiholder, R. Gleiter, D.B. Werz, H. Koppel, Inorg. Chem. 46, 2249 (2007) http://dx.doi.org/10.1021/ic062110y[Crossref]
  • [20] C. Bleiholder, D.B. Werz, H. Koppel, R. Gleiter, J. Am. Chem. Soc. 128, 2666 (2006) http://dx.doi.org/10.1021/ja056827g[Crossref]
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0178-z
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