The first crystallographic evidence for side-on coordination of N2 to a single metal center in a photoinduced metastable state

Journal of the American Chemical Society

Volumn 122, Issue 3, 2000, Pages 532-533

  Fomitchev, Dmitry V ^a,c   Bagley, Kimberly A ^b   Coppens, Philip ^a  

^a UNIVERSITY AT BUFFALO   (United States)

^b BUFFALO STATE COLLEGE   (United States)

^c HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NITROGEN;

ARTICLE; CRYSTALLOGRAPHY; DIFFERENTIAL SCANNING CALORIMETRY; INFRARED SPECTROSCOPY; LASER;

EID: 0034716332     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja993623p     Document Type: Article

References (26)

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14. The sample was prepared as a KBr pellet and irradiated for 15 min at 100 K.
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16. The 0.82 eV energy difference from the DSC calculations (see below) gives a population estimate of 23%.
17. 2 = 3.06%.
18. 2+ were performed using the VWN (Vosko, Wilk, and Nusair) functional. Standard ADF libraries were used to create Os, N, and H atoms. The effective core potential approximation has been used in the description of Os and N atoms. Triple-ξ basis sets were employed in the description of the 4f, 5s, 5p, 5d, 6s, and 6p shells of Os and the 2s, 2p, and 3d shells of N. A double-ξ basis set with 2p polarization functions was used in the case of the H atom. The Pauli formalism was utilized to take into account relativistic effects on Os.
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21. ADF 2.3.0; Theoretical Chemistry Group, Vrije Universiteit, Amsterdam, The Netherlands. Baerends, E. J.; Ellis, D. E., Ros, P. Chem. Phys. 1973, 2, 41-51. te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84-98. Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques for Computational Chemistry (METECC-5); Clementi, E., Corongiu, G., Eds.; STEF: Cagliari, 1995; pp 303-395.
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26. Fullagar, W. K.; Coppens, P. To be submitted for publication.