Radical⋯radical chalcogen bonds: CSD analysis and DFT calculations
Literature Information
Bartomeu Galmés, Jaume Adrover, Giancarlo Terraneo, Antonio Frontera, Giuseppe Resnati
This manuscript reports a combination of crystallographic analysis (Cambridge Structural Database) and theoretical DFT calculations in chalcogen bonding interactions involving radicals in both the Ch bond (ChB) donor and acceptor. As a radical ChB acceptor (nucleophile) we have used benzodithiazolyl radical (BDTA) and as Ch bond donors (electrophile) we have used dithiadiazolyl and diselenadiazolyl radicals of the general formula p-X-C6F4–CNChChN (Ch = S, and Se). We have evaluated how the para substituent (X) affects the interaction energy, spin density and charge/spin transfer from the electron rich BDTA radical to the electron poor dichalcogenadiazolyl ring. The ability of the latter rings to form ChBs in the solid state has been examined by a comprehensive search in the CSD; several cases are used to exemplify the preferred geometric features of the complexes and they are compared with the theory. The molecular surface electrostatic potentials calculated for these ChB donors allow for a very precise rationalization of the self-assembly motifs most frequently adopted in the crystalline state and of their relative robustness.
Recommended Journals
Related Literature
Solvents for ring-closing metathesis reactions
Claire S. Adjiman, Adam J. Clarke, Gregory Cooper, Paul C. Taylor
DOI: 10.1039/B802921K
Anion-binding modes in a macrocyclic amidourea
Simon J. Brooks, Philip A. Gale, Mark E. Light
DOI: 10.1039/B610938A
A short water-soluble self-assembling peptide forms amyloid-like fibrils
Sudipta Ray, Apurba K. Das, Michael G. B. Drew, Arindam Banerjee
DOI: 10.1039/B607657B
Three-dimensionally ordered macroporous carbons having walls composed of hollow mesosized spheres
Sang-Wook Woo, Keiji Sasajima, Takashi Takei
DOI: 10.1039/B607196A
Self-assembly of carbon nanotube polyhedrons inside microchannels
Jiangying Qu, Zongbin Zhao, Jieshan Qiu, Yury Gogotsi
DOI: 10.1039/B805622F
Synthesis of propargylic fluorides from allenylsilanes
Laurence Carroll, Mª Carmen Pacheco, Ludivine Garcia, Véronique Gouverneur
DOI: 10.1039/B610013A
Enantioselective rhodium-catalyzed addition of arylboronic acids to trifluoromethyl ketones
Sébastien L. X. Martina, Richard B. C. Jagt, Johannes G. de Vries, Ben L. Feringa, Adriaan J. Minnaard
DOI: 10.1039/B609453H
Formal total synthesis of (−)-haouamine A‡
Alois Fürstner, Jens Ackerstaff
DOI: 10.1039/B805295F
Reciprocal template effects in a simple synthetic system
Eleftherios Kassianidis, Douglas Philp
DOI: 10.1039/B608148G
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.














