Non‐Covalent Interactions in the Biphenyl Crystal: Is the Planar Conformer a Transition State?

A combined experimental and theoretical study of the biphenyl (BP) crystal is presented. The X‐ray diffraction data collected at 100 K were subjected to Hirshfeld atom and multipole refinements of the electron density, ρ(r). A theoretical exploration of the potential energy surface (PES) of the crys...

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Veröffentlicht in:	Chemistry : a European journal 2021-08, Vol.27 (46), p.11912-11918
Hauptverfasser:	Landeros‐Rivera, Bruno, Jancik, Vojtech, Moreno‐Esparza, Rafael, Martínez Otero, Diego, Hernández‐Trujillo, Jesús
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations Biphenyl biphenyl crystal structure Chemistry Crystal structure Electron density Hydrogen bonding Hydrogen bonds hydrogen-hydrogen bonding Multipoles non-covalent interactions Planar structures Potential energy X-ray diffraction
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