Experimental and Theoretical Charge Density Study on Di-2-pyrazylamine (Hdpza) Molecule in Crystal

Autor:	Gene-Hsiang Lee, Lai-Chin Wu
Rok vydání:	2015
Předmět:	Quantitative Biology::Biomolecules Electron density Crystallography Hydrogen bond Chemistry Chemical physics Covalent bond Intramolecular force Intermolecular force Stacking Molecule Charge density General Chemistry
Zdroj:	Journal of the Chinese Chemical Society. 62:712-721
ISSN:	0009-4536
DOI:	10.1002/jccs.201500110
Popis:	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 CHN hydrogen bond between two pyrazine rings and then gather together via two intermolecular NHN and CHN 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e1af9279a8536150986ca3bb15aae1ca https://doi.org/10.1002/jccs.201500110 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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