Theoretical NMR study of the hydrogen bond and CH-π interactions in FH : pyridine X-benzene complexes
Joint Authors
Sanchooli, Mahmud
Karimi, Pouya
Rakhshanipour, Mansoureh
Source
Issue
Vol. 10, Issue 3 (30 Sep. 2015), pp.137-148, 12 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2015-09-30
Country of Publication
Jordan
No. of Pages
12
Main Subjects
Topics
Abstract EN
NMR properties of the hydrogen bond and CH- interactions in the FH…Pyridine┴Xbenzene complexes (where ┴ denotes CH- interaction and X = NH2, OH, H, Cl, Br, and NO) have been investigated at the PBE1KCIS / 6-311++G(d, p) level of theory.
In addition to geometrical parameters, binding energies and Hammett constants, results of natural bond orbital (NBO) analyses are in good relationship with calculated NMR data (particularly with the twobond 19F 15N spin-spin coupling constant 2hJF-N).
Also, the relation between cooperativity energy (Ecoop) and NMR data was considered.
The results of this study led to better understanding of the NMR properties of the hydrogen bond and CH-p interactions in the complexes involved.
American Psychological Association (APA)
Karimi, Pouya& Sanchooli, Mahmud& Rakhshanipour, Mansoureh. 2015. Theoretical NMR study of the hydrogen bond and CH-π interactions in FH : pyridine X-benzene complexes. Jordan Journal of Chemistry،Vol. 10, no. 3, pp.137-148.
https://search.emarefa.net/detail/BIM-647320
Modern Language Association (MLA)
Karimi, Pouya…[et al.]. Theoretical NMR study of the hydrogen bond and CH-π interactions in FH : pyridine X-benzene complexes. Jordan Journal of Chemistry Vol. 10, no. 3 (Sep. 2015), pp.137-148.
https://search.emarefa.net/detail/BIM-647320
American Medical Association (AMA)
Karimi, Pouya& Sanchooli, Mahmud& Rakhshanipour, Mansoureh. Theoretical NMR study of the hydrogen bond and CH-π interactions in FH : pyridine X-benzene complexes. Jordan Journal of Chemistry. 2015. Vol. 10, no. 3, pp.137-148.
https://search.emarefa.net/detail/BIM-647320
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 147-148
Record ID
BIM-647320