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Using synergy of experimental and computational techniques to solve monomer–trimer dilemma

Published online by Cambridge University Press:  30 December 2014

Dubravka Šišak Jung Open the ORCID record for Dubravka Šišak Jung [Opens in a new window] ,
Tomica Hrenar ,
Ozren Jović ,
Petra Kalinovičić  and
Ines Primožič
Dubravka Šišak Jung
Affiliation:
DECTRIS Ltd., Neuenhoferstrasse 107, 5400 Baden, Switzerland
Tomica Hrenar*
Affiliation:
Department of Chemistry, University of Zagreb, Zagreb, Croatia
Ozren Jović
Affiliation:
Department of Chemistry, University of Zagreb, Zagreb, Croatia
Petra Kalinovičić
Affiliation:
Department of Chemistry, University of Zagreb, Zagreb, Croatia
Ines Primožič
Affiliation:
Department of Chemistry, University of Zagreb, Zagreb, Croatia
*
a)Author to whom correspondence should be addressed. Electronic mail: hrenar@chem.pmf.hr
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Abstract

An example of commercially available product, 2-(methylideneamino)acetonitrile (MAAN). This paper will address problems in discerning monomer–polymer ambiguity in organic compounds. Reliable three-step analysis of organic polymers will be proposed using the synergy of computational [density functional theory (DFT)] and experimental [infrared spectroscopy (IR); X-ray powder diffraction (XRPD)] techniques. First, possible conformations of monomeric and trimeric MAAN were calculated using stochastic search and DFT. Second, identification of the commercial sample was performed by comparing the measured IR spectrum with those calculated for monomer and trimer. Third, the examination of sample purity and structural analysis were carried out using XRPD data.

Keywords

2-(methylideneamino)acetonitrileX-ray powder diffractiondensity functional theory
Type
Technical Articles
Information
Powder Diffraction , Volume 30 , Supplement S1 , June 2015 , pp. S36 - S40
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Copyright
Copyright © International Centre for Diffraction Data 2014 

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