کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1405915 1501807 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Water mediated self assembly of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester through CH⋯O and OH⋯N interactions
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Water mediated self assembly of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester through CH⋯O and OH⋯N interactions
چکیده انگلیسی

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).0.5H2O provided experimental proof for H⋯OC, CH⋯OH and HO⋯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.


► Here we have studied the non-covalent interactions using experimental as well as theoretical studied.
► We have studied the affect of weak interactions in the orientation of bimolecular systems.
► We have crystallizes water trapped organic moiety and studied weak interaction by few methods.
► We have used different theoretical sets for calculation to minimize the error in study.
► We have tried to explain these interactions in term of multipoles in theoretical calculations.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1007, 11 January 2012, Pages 20–25
نویسندگان
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