![](/images/graphics-bg.png)
The correlation between calculated electrostatic potential and crystal structures : theoretical study and the crystal structure of 3-bromopyridinium aquatrichlorocuprate (ll)
Author
Source
Issue
Vol. 6, Issue 2 (30 Jun. 2011), pp.175-185, 11 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2011-06-30
Country of Publication
Jordan
No. of Pages
11
Main Subjects
Topics
Abstract EN
The supramolecular structure of (3BP) [Cu (H2O) Cl3] (3BP = 3-bromopyridinium cation) is developed based on N-H⋅⋅⋅Cl, N-H⋅⋅⋅O, C-Br⋅⋅⋅Cl, O-H⋅⋅⋅Cl and Cu⋅⋅⋅Cl interactions.
Cu⋅⋅⋅Cl semi coordinate bond and O-H⋅⋅⋅Cl hydrogen bonding interactions connect [Cu (H2O) Cl3]- anions to form chains.
The two legs of the bifurcated hydrogen bonding interactions of the pyridinium cation nitrogen (N-H⋅⋅⋅Cl and N-H⋅⋅⋅O) link these chains to form layer structures.
The threedimensional structure is developed by interdigitating these layers based on C-Br⋅⋅⋅Cl halogen bonding interactions.
The energy of the interactions N-H⋅⋅⋅Cl and C-Br⋅⋅⋅Cl was calculated, the NH⋅⋅⋅ Cl hydrogen bonding interactions are found stronger than the analogous C-Br⋅⋅⋅Cl halogen bonding interactions.
The calculated electrostatic potential of 3BP+ cation and [Cu (H2O) Cl3]- anion was used to describe cation-anion, inter-anions and inter-cations interactions and the relative strength of the N-H⋅⋅⋅Cl and C-Br⋅⋅⋅Cl interactions.
Moreover, the electrostatic potential model was found to be efficient in describing the arrangement of [Cu (H2O) Cl3]- anions inside crystalline lattices in all crystal structures published in Cambridge Structural Data Base (CSD).
American Psychological Association (APA)
Awadi, Firas F.. 2011. The correlation between calculated electrostatic potential and crystal structures : theoretical study and the crystal structure of 3-bromopyridinium aquatrichlorocuprate (ll). Jordan Journal of Chemistry،Vol. 6, no. 2, pp.175-185.
https://search.emarefa.net/detail/BIM-264451
Modern Language Association (MLA)
Awadi, Firas F.. The correlation between calculated electrostatic potential and crystal structures : theoretical study and the crystal structure of 3-bromopyridinium aquatrichlorocuprate (ll). Jordan Journal of Chemistry Vol. 6, no. 2 (Jun. 2011), pp.175-185.
https://search.emarefa.net/detail/BIM-264451
American Medical Association (AMA)
Awadi, Firas F.. The correlation between calculated electrostatic potential and crystal structures : theoretical study and the crystal structure of 3-bromopyridinium aquatrichlorocuprate (ll). Jordan Journal of Chemistry. 2011. Vol. 6, no. 2, pp.175-185.
https://search.emarefa.net/detail/BIM-264451
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 184-185
Record ID
BIM-264451