RT journal article
T1 Water mediated self assembly of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl- 1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester through CAH     O and OAH     N interactions
A1 Srivastava, Priyanka
A1 Prakash Singh, Ved
A1 Kumar Tewari, Ashish
A1 Puerta Vizcaino, María del Carmen
A1 Valerga Jiménez, Pedro Sixto
A2 Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica
K1 Weak interactions
K1 Polymorph
K1 Spectroscopy
K1 DFT
K1 X-ray
K1 NMR
AB 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     O@C, CAH     OAH and HAO     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.
PB Elsevier
YR 2012
FD 2012
LK http://hdl.handle.net/10498/20427
UL http://hdl.handle.net/10498/20427
LA eng
DS Repositorio Institucional de la Universidad de Cádiz
RD 15-nov-2026