Synthesis and crystallographic characterization of an octameric water complex, (H2O)8 [12]

Journal of the American Chemical Society

Volumn 121, Issue 14, 1999, Pages 3551-3552

  Blanton, Wyndham B ^a   Gordon Wylie, Scott W ^a   Clark, George R ^b   Jordan, Kenneth D ^c   Wood, John T ^c   Geiser, Urs ^d   Collins, Terrence J ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b UNIVERSITY OF AUCKLAND   (New Zealand)

^c UNIVERSITY OF PITTSBURGH   (United States)

^d ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

WATER;

CHEMICAL STRUCTURE; COMPLEX FORMATION; CRYSTALLOGRAPHY; INFRARED SPECTROSCOPY; LETTER; SPECTRUM; STRUCTURE ANALYSIS; SYNTHESIS;

EID: 0033553131     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja982100z     Document Type: Letter

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27. 2.
28. The first crystal studied crystallographically had been exposed to a relatively humid atmosphere for about a week. The crystal was found to contain a mixture of approximately 90% water block and 10% acetonitrile solvate. A new crystal was taken directly from the dry acetonitrile mother liquor, and this showed the presence of acetonitrile only. New crystals were then exposed to moist air and independent structure determinations were carried out at Auckland (12 days exposure, T = 203 K) and Argonne (10 days, 120 K, data presented herein). Both structures gave essentially identical results, showing intact coherent water blocks with no trace residual acetonitrile.
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30. All calculations were at the Becke3LYP (6-31+G(d) basis set) level of theory, using the Gaussian 94 program.