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Experimental and Theoretical Charge Density Study on Di‐2‐pyrazylamine (Hdpza) Molecule in Crystal
Author(s) -
Wu LaiChin,
Lee GeneHsiang
Publication year - 2015
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201500110
Subject(s) - chemistry , intramolecular force , intermolecular force , hydrogen bond , stacking , crystallography , electron density , molecule , atoms in molecules , charge density , pyrazine , density functional theory , crystal (programming language) , covalent bond , crystal structure , computational chemistry , electron , stereochemistry , physics , quantum mechanics , organic chemistry , computer science , programming language
Electron density distribution of Di‐2‐pyrazylamine ( Hdpza ) is studied both by single‐crystal X‐ray diffraction method at 100K and theoretical calculation. Structural determination reveals that Hdpza molecules crystalize in a syn ‐ anti conformation with an intramolecular CHN hydrogen bond between two pyrazine rings and then gather together via two intermolecular NHN and CHN hydrogen interaction and ππ stacking interaction between pyrazine rings. Charge density analysis is made in terms of deformation density (Δπ), Laplacian distribution and topological analysis of total electron density based on multipole model and theoretical calculation. The agreement between experiment and theory is good. The topological properties at bond critical points of CC and CN bonds reveal a covalent bond character, and those of intermolecular interactions, such as hydrogen bonds and ππ stacking interactions, reveal a closed‐shell interaction. The potential energy curve of Hdpza molecule shows that the syn‐anti conformation is the most stable one (global minima) than the other two of syn‐syn and anti‐anti conformations.