Electrostatically enhanced F⋯F interactions through hydrogen bonding, halogen bonding and metal coordination: an ab initio study
Literature Information
Antonio Bauzá, Antonio Frontera
In this manuscript the ability of hydrogen and halogen bonding interactions, as well as metal coordination to enhance F⋯F interactions involving fluorine substituted aromatic rings has been studied at the RI-MP2/def2-TZVPD level of theory. We have used 4-fluoropyridine, 4-fluorobenzonitrile, 3-(4-fluorophenyl)propiolonitrile and their respective meta derivatives as aromatic compounds. In addition, we have used HF and IF as hydrogen and halogen bond donors, respectively, and Ag(I) as the coordination metal. Furthermore, we have also used HF as an electron rich fluorine donor entity, thus establishing F⋯F interactions with the above mentioned aromatic systems. Moreover, a CSD (Cambridge Structural Database) search has been carried out and some interesting examples have been found, highlighting the impact of F⋯F interactions involving aromatic fluorine atoms in solid state chemistry. Finally, cooperativity effects between F⋯F interactions and both hydrogen and halogen bonding interactions have been analyzed and compared. We have also used Bader's theory of “atoms in molecules” to further describe the cooperative effects.
Related Literature
A novel octanuclear Mn(iii) aggregate as a single-molecule magnet
Meenal D. Godbole, Olivier Roubeau, Rodolphe Clérac, Huub Kooijman, Anthony L. Spek, Elisabeth Bouwman
DOI: 10.1039/B504116C
Eu8(NCN)5−δI6+2δ (δ = 0.05): a novel rare-earth carbodiimide iodide containing oligomeric tritetrahedral Eu8 clusters
Wuping Liao, Boniface P. T. Fokwa, Richard Dronskowski
DOI: 10.1039/B504235F
Cysteine methyl ester modified glassy carbon spheres for removal of toxic heavy metals from aqueous media
Gregory G. Wildgoose, Henry C. Leventis, Andrew O. Simm, John H. Jones, Richard G. Compton
DOI: 10.1039/B506461A
Multiple morphologies from amphiphilic graft copolymers based on chitooligosaccharides as backbones and polycaprolactones as branches
Caiqi Wang, Guangtao Li, Ruirong Guo
DOI: 10.1039/B504428F
Making silole photovoltaically active by attaching carbazolyl donor groups to the silolyl acceptor core
Baoxiu Mi, Yongqiang Dong, Zhen Li, Jacky W. Y. Lam, Matthias Häußler, Herman H. Y. Sung, Hoi Sing Kwok, Yuping Dong, Ian D. Williams, Yunqi Liu, Yi Luo, Zhigang Shuai, Daoben Zhu
DOI: 10.1039/B505683G
Synthesis and structure of the calixarene-like phosph(iii)azane macrocycle [{P(μ-NtBu)}2{1,5-(NH)2C10H6}]3
Fay Dodds, Felipe García, Richard A. Kowenicki, Mary McPartlin, Alexander Steiner, Dominic S. Wright
DOI: 10.1039/B504686F
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














