On the singlet diradical character of S2N2

Journal of Physical Chemistry A

Volumn 102, Issue 10, 1998, Pages 1850-1853

  Harcourt, Richard D ^a   Klapötke, Thomas M ^b   Schulz, Axel ^b   Wolynec, Peter ^a  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b Inst Anorganische Chem Univ M   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001645807     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9733835     Document Type: Article

References (26)

1. 6) rather than in the one-center AOs as in structure 1. Consequences of use of these orbitals are discussed here later in the text.
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6. - polarizations of structures 2 and 1 here. The results of the calculations reported in refs 3 and 4 give very small weights for these structures. Because they involve the ionic components of the homopolar "long" N - N and S - S bonds of structures 2 and 1. structures 7-10 must make much smaller contributions to the resonance scheme than do structures 2 and 1, and therefore we will exclude them from the primary discussions.
7. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzales, C.; Pople, J. A. GAUSSIAN 94: G94-SGI Revision E.2; Gaussian, Inc.: Pittsburgh, PA, 1995. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1.
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