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Probing Weak Intermolecular Interactions by Using the Invariom Approach: A Comparative Study of s ‐Tetrazine
Author(s) -
Nelyubina Yulia V.,
Korlyukov Alexander A.,
Lyssenko Konstantin A.
Publication year - 2014
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201304551
Subject(s) - intermolecular force , van der waals force , tetrazine , quantum chemical , density functional theory , diffraction , computational chemistry , chemical physics , physics , materials science , crystallography , chemistry , molecule , quantum mechanics , organic chemistry
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.