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Cooperative hydrogen-bonding effects in a water square : a single-crystal neutron and partial atomic charges and hardness analysis study.

Turner, D. R. and Henry, M. and Wilkinson, C. and McIntyre, G. J. and Mason, S. A. and Goeta, A. E. and Steed, J. W. (2005) 'Cooperative hydrogen-bonding effects in a water square : a single-crystal neutron and partial atomic charges and hardness analysis study.', Journal of the American Chemical Society., 127 (31). pp. 11063-11074.

Abstract

Four isomorphous complexes of formula [M(L)(4)(H2O)(2)]SO(4)center dot 2H(2)O (M = CO, 1a; Ni, 1b; Cu, 1c; Zn, 1d) have been isolated and characterized by single-crystal X-ray diffraction and neutron diffraction using the quasi-Laue diffractometer VIVALDI at the Institut Laue-Langevin as well as by thermogravimetric analysis. The structures contain a discrete, strongly hydrogen-bonded water tetramer which causes a significant distortion of the metal coordination sphere in each case. Partial atomic charges and hardness analysis (PACHA) calculations reveal that the shortest hydrogen bonds are not the strongest in this constrained, cyclic solid-state structure and show that the distortion at the metal center is caused by the drive to maintain the integrity of the water tetramer. The system undergoes a disorder-order transition on slow cooling that provides insight into the nature of communication between water squares.

Item Type:Article
Full text:Full text not available from this repository.
Publisher Web site:http://dx.doi.org/10.1021/ja052081a
Record Created:25 Apr 2007
Last Modified:08 Apr 2009 16:30

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