Unusual reverse face-to-face stacking in propylene linked pyrazole system: perspective of organic materials

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Unusual reverse face-to-face stacking in propylene linked pyrazole system: perspective of organic materials

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Title: Unusual reverse face-to-face stacking in propylene linked pyrazole system: perspective of organic materials
Author: Kumar Rai, Sunil; Srivastava, Priyanka; Gupta, Hariom; Puerta Vizcaino, María del Carmen; Valerga Jiménez, Pedro Sixto; Kumar Tewari, Ashish
Departments: Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica
xmlui.dri2xhtml.METS-1.0.item-source: Structural Chemistry (2015) 26:555–563
Abstract: Flexible dimers 1, 2, and 3 of ‘‘pyrazole’’ derivatives linked with propylene spacer are synthesized and conformational stability in solid, solution, and gaseous states is studied through single crystal X-ray diffraction, 2D NOESY ,and DFT, respectively. The folded conformation of compound 2 is stable in all three states and X-ray diffraction evince that molecule is intramolecularly stacked in reverse face-to-face manner. TEM image of compound 2 exhibits rigid hollow nanospikes with high tendency to form agglomerates.
Subject: 2D NOESY ; Density functional theory ; Noncovalent interactions ; Pyrazole ; Single crystal X-ray diffraction ; Transmission electron microscopy.
Handle: http://hdl.handle.net/10498/20444
Date: 2015

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