P. Srivastava, V. Singh, A. Tewari
Jan 11, 2012
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Influential Citations
6
Citations
Journal
Journal of Molecular Structure
Abstract
Single crystal X-ray structure analysis of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl-1-phenyl- 1H -pyrazole-4-carboxylic acid methyl ester ( 2 ).0.5H 2 O provided experimental proof for H⋯O C, C H⋯O H and H O⋯N interactions. The embedded water molecule bridges between molecules 2 via non-covalent interactions. Thus this molecule behaves as a preorganized host molecule for water, presenting a minimum ring-size molecular environment for water binding. Single crystal X - ray structure analysis of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl-1-phenyl- 1H -pyrazole-4-carboxylic acid methyl esterhemihydrate provided experimental proof for six hydrogen bonds by one molecule of water. The embedded water molecule bridges six molecules by two types of hydrogen bonding. Theoretical calculations showed that the conformation of the bicyclic hetero-ring alters only slightly due to the presence of the water molecule. Thus this organic molecule behaves as a very interesting preorganized host molecule for water, presenting maximum binding environment for water binding.