Probing Structural Perturbation in a Bent Molecular Crystal with Synchrotron Infrared Microspectroscopy and Periodic Density Functional Theory Calculations.

The range of unit cell orientations generated at the kink of a bent single crystal poses unsurmountable challenges with diffraction analysis and limits the insight into the molecular-scale mechanism of bending. On a plastically bent crystal of hexachlorobenzene, it is demonstrated here that spatiall...

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Publicado en:	Journal of the American Chemical Society Vol. 139; no. 6; pp. 2318 - 2329
Autores principales:	Pejov, Ljupčo, Panda, Manas K., Taro Moriwaki, Naumov, Panče
Formato:	Artículo
Publicado:	American Chemical Society 2/15/2017
Materias:	Molecular crystals Perturbation theory Crystal structure Spectrum analysis Density functional theory Deformations (Mechanics)
Acceso en línea:	Ver este registro en EBSCOhost