Issue 10, 2010
From the journal:

CrystEngComm

Modelling polymorphs of metal–organic frameworks: a systematic study of diamondoid zinc imidazolates†

Igor A. Baburina  and  Stefano Leoni*a  

* Corresponding authors

a Max-Planck-Institut für chemische Physik fester Stoffe, Nöthnitzer Strasse 40, Dresden, Germany
E-mail: leoni@cpfs.mpg.de

Abstract

The energetic landscape of Zn(imidazolate)2 networks with diamond topology is explored in detail. 30 different conformations are derived and compared on the basis of density-functional theory total energy calculations. The most stable conformations for both single and two-fold interpenetrated structures have been identified (space groups I[4 with combining macron]2d and I41cd, respectively). H⋯H interactions are shown to be one of the factors governing the stability of the frameworks.

Graphical abstract: Modelling polymorphs of metal–organic frameworks: a systematic study of diamondoid zinc imidazolates

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Article information

DOI
https://doi.org/10.1039/B926717D
Article type
Paper
Submitted
22 Dec 2009
Accepted
09 Mar 2010
First published
15 Apr 2010

CrystEngComm, 2010,12, 2809-2816

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Modelling polymorphs of metal–organic frameworks: a systematic study of diamondoid zinc imidazolates

I. A. Baburin and S. Leoni, CrystEngComm, 2010, 12, 2809 DOI: 10.1039/B926717D

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