Probing weak intermolecular interactions by using the invariom approach: a comparative study of s-tetrazine
Yulia V Nelyubina1, Alexander A Korlyukov, Konstantin A Lyssenko
1A.N. Nesmeyanov Institute of Organoelement Compounds, 119991, Vavilova Str., 28, Moscow (Russia), Fax: (+7) 4991355085. unelya@xrlab.ineos.ac.ru.
Abstract:
A comparative study of chemical bonding peculiarities in 1,2,4,5-tetrazine was carried out to test the performance of a recently developed invariom approach against a conventional charge density analysis of high-resolution X-ray diffraction data and quantum chemical calculations within the plane-wave functional theory. The amazing similarity between the intermolecular features thus obtained for this van der Waals crystal showed the invariom approximation to now emerge as a fast and convenient way towards reliable description of weak intermolecular interactions.
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