Issue 22, 2011
From the journal:

CrystEngComm

High pressure modification of organic NLO materials: large conformational re-arrangement of 4-aminobenzophenone†

Elena Marelli,a   Nicola Casati,*b   Fabia Gozzo,c   Piero Macchi,*d   Petra Simonciccd  and  Angelo Sironie  

* Corresponding authors

a Department of Chemistry, University of Reading, Reading, UK

b Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK
E-mail: nicola.casati@Diamond.ac.uk

c Paul Scherrer Institut, Swiss Light Source, Villigen PSI, Switzerland

d Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, Bern, Switzerland
E-mail: piero.macchi@dcb.unibe.ch

e Department of Structural Chemistry and Inorganic Stereochemistry, University of Milano, via Venezian 21, Milano, Italy

Abstract

The high pressure behavior is investigated for the solid state form of 4-aminobenzophenone, an organic NLO chromophore. An iso-symmetric phase transformation is observed above 1.0 GPa and it is characterized by single crystal and powder X-ray diffraction and rationalized with calculations at the Density Functional Theory level, under periodic boundary conditions. The structural changes of the molecule and the packing are correlated with the second harmonic generation of this species.

Graphical abstract: High pressure modification of organic NLO materials: large conformational re-arrangement of 4-aminobenzophenone

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Article information

DOI
https://doi.org/10.1039/C1CE05742A
Article type
Paper
Submitted
16 Jun 2011
Accepted
22 Aug 2011
First published
20 Sep 2011

CrystEngComm, 2011,13, 6845-6849

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High pressure modification of organic NLO materials: large conformational re-arrangement of 4-aminobenzophenone

E. Marelli, N. Casati, F. Gozzo, P. Macchi, P. Simoncic and A. Sironi, CrystEngComm, 2011, 13, 6845 DOI: 10.1039/C1CE05742A

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