title: Probing weak intermolecular interactions by using the invariom approach: a comparative study of s-tetrazine.
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.
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds, 119991, Vavilova Str., 28, Moscow (Russia), Fax: (+7) 4991355085. unelya@xrlab.ineos.ac.ru.
authors.forename: Yulia V
authors.initials: YV
authors.lastname: Nelyubina
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Korlyukov
authors.forename: Konstantin A
authors.initials: KA
authors.lastname: Lyssenko
mesh_terms: D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013777:Tetrazoles / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D013777:Tetrazoles
keywords: X-ray diffraction; chemical bonding; density functional calculations; topological analysis; weak interactions