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Probing Weak Intermolecular Interactions by Using the Invariom Approach: A Comparative Study of s-Tetrazine.
- Source :
-
Chemistry - A European Journal . Jun2014, Vol. 20 Issue 23, p6978-6984. 7p. - Publication Year :
- 2014
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09476539
- Volume :
- 20
- Issue :
- 23
- Database :
- Academic Search Index
- Journal :
- Chemistry - A European Journal
- Publication Type :
- Academic Journal
- Accession number :
- 96203398
- Full Text :
- https://doi.org/10.1002/chem.201304551