PL EN


Preferencje help
Widoczny [Schowaj] Abstrakt
Liczba wyników
Czasopismo
2013 | 11 | 3 | 457-463
Tytuł artykułu

Weak sulfur-sulfur interactions between chemically-identical atoms

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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 [...]
Wydawca
Czasopismo
Rocznik
Tom
11
Numer
3
Strony
457-463
Opis fizyczny
Daty
wydano
2013-03-01
online
2012-12-28
Twórcy
  • Department of Chemistry and Chemical Engineering, ”Babeş-Bolyai” University, Cluj-Napoca, Romania , rsilaghi@chem.ubbcluj.ro
  • Department of Chemistry and Chemical Engineering, ”Babeş-Bolyai” University, Cluj-Napoca, Romania
Bibliografia
  • [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]
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0178-z
JavaScript jest wyłączony w Twojej przeglądarce internetowej. Włącz go, a następnie odśwież stronę, aby móc w pełni z niej korzystać.