Issue 3, 2010
From the journal:

CrystEngComm

Analysis of the crystal structure of two polymorphic modifications of 3,4-diamino-1,2,4-triazole based on the energy of the intermolecular interactions†

Irina S. Konovalova,a   Svitlana V. Shishkina,a   Boris V. Paponovb  and  Oleg V. Shishkin*ab  

* Corresponding authors

a STC “Institute for Single Crystals”, National Academy of Science of Ukraine, 60 Lenina ave., Kharkiv, Ukraine
E-mail: shishkin@xray.isc.kharkov.com

b V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, Ukraine

Abstract

An X-ray diffraction study revealed the existence of 3,4-diamino-1,2,4-triazole in the crystal phase in two polymorphic modifications differing in the relative orientation of the molecules with respect to each other. A comparison of the character of the intermolecular interactions in the crystals of the polymorphic modifications suggests that polymorphism may be due to the formation of different weak hydrogen bonds while stronger H bonds and stacking interactions are similar in the two crystal structures. Calculations of the intermolecular interaction energy by the MP2/aug-cc-pvdz method allows determination in both crystal layers containing the strongly bonded molecules differing in the two polymorphic modifications. This approach distinguishes unambiguously the main structural pattern of packing of the molecules in the crystals of both polymorphic modifications.

Graphical abstract: Analysis of the crystal structure of two polymorphic modifications of 3,4-diamino-1,2,4-triazole based on the energy of the intermolecular interactions

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Article information

DOI
https://doi.org/10.1039/B917485K
Article type
Paper
Submitted
26 Aug 2009
Accepted
15 Oct 2009
First published
17 Nov 2009

CrystEngComm, 2010,12, 909-916

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Analysis of the crystal structure of two polymorphic modifications of 3,4-diamino-1,2,4-triazole based on the energy of the intermolecular interactions

I. S. Konovalova, S. V. Shishkina, B. V. Paponov and O. V. Shishkin, CrystEngComm, 2010, 12, 909 DOI: 10.1039/B917485K

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