Three centered hydrogen bonds of the type CO⋯H(N)⋯X–C in diphenyloxamide derivatives involving halogens and a rotating CF3 group: NMR, QTAIM, NCI and NBO studies
Literature Information
Abhishek Shahi, E. Arunan
The existence of three centered CO⋯H(N)⋯X–C hydrogen bonds (H-bonds) involving organic fluorine and other halogens in diphenyloxamide derivatives has been explored by NMR spectroscopy and quantum theoretical studies. The three centered H-bond with the participation of a rotating CF3 group and the F⋯H–N intramolecular hydrogen bonds, a rare observation of its kind in organofluorine compounds, has been detected. It is also unambiguously established by a number of one and two dimensional NMR experiments, such as temperature perturbation, solvent titration, 15N–1H HSQC, and 19F–1H HOESY, and is also confirmed by theoretical calculations, such as quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) and non-covalent interaction (NCI).
Related Literature
Water flow modeling through a graphene-based nanochannel: theory and simulation
Mahboubeh Kargar
DOI: 10.1039/C8CP06839A
Spin-filtering and tunneling magnetoresistance effects in 6,6,12-graphyne-based molecular magnetic tunnel junctions
Maoyun Di, Li-Chun Xu
DOI: 10.1039/C8CP06927A
Collision-induced absorption between O2–CO2 for the a1Δg (v = 1) ← X3Σ −g (v = 0) transition of molecular oxygen at 1060 nm
Agniva Banerjee, Julien Mandon, Frans Harren, David H. Parker
DOI: 10.1039/C8CP06778C
Nanoscopic structures and molecular interactions leading to a dystectic and two eutectic points in [EMIm][Cl]/urea mixtures
Ulrike Cerajewski, Jennica Träger, Selgar Henkel, Andreas H. Roos, Martin Brehm, Dariush Hinderberger
DOI: 10.1039/C8CP04912B
Experimental determination of the diameter-dependent wettability of carbon nanotubes as studied using atomic force microscopy
Konan Imadate, Kaori Hirahara
DOI: 10.1039/C8CP05387A
The dynamical interplay between a megadalton peptide nanocage and solutes probed by microsecond atomistic MD; implications for design
Amaurys Avila Ibarra, James F. Ross, Joseph L. Beesley, Harriet E.V. Bray, Noah Linden, Simon N. McIntosh-Smith
DOI: 10.1039/C8CP06282J
Anomalous diffusion of polystyrene from an attractive substrate based on all-atom simulation
Bingjie Zhang, Xiuli Cao, Ge Zhou, Nanrong Zhao
DOI: 10.1039/C8CP04177F
Unexpected trends in the hydrophobicity of fluorinated amino acids reflect competing changes in polarity and conformation
João R. Robalo, Ana Vila Verde
DOI: 10.1039/C8CP07025C
Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration
Dmitri V. Konarev, Salavat S. Khasanov, Yasuhiro Shimizu, Alexey V. Kuzmin, Rimma N. Lyubovskaya
DOI: 10.1039/C8CP07017B
You might also like
How should waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) be handled?
Waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) ...
What industries use (2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) (CAS: 136779-26-5)?
(2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) is primarily u...
What industries use Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8)?
Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8) is used in the pharm...
How is 4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) typically synthesized?
4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) can be synthesized through seve...
What industries use 4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3)?
4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3) is used in the pharmaceu...
What are the main uses of Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) (CAS: 385815-83-8)?
Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) is primarily used in or...
Is 2-Bromo-5-nitrofuran (CAS: 823-73-4) safe?
2-Bromo-5-nitrofuran (CAS: 823-73-4) is generally considered safe when handled w...
How should 5-Bromo-2,3,4-trifluorobenzoic acid (CAS: 212631-85-1) be stored?
5-Bromo-2,3,4-trifluorobenzoic acid should be stored in a cool, dry place away f...
What are the main uses of Zinc bis(aminoacetate) (CAS: 7214-08-6)?
Zinc bis(aminoacetate) (CAS: 7214-08-6) is primarily used in the pharmaceutical ...
How should Adamantan-1-ylmethanol (CAS: 770-71-8) be stored?
Adamantan-1-ylmethanol should be stored in a cool, dry, and well-ventilated plac...
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.













![2,5-Furandione, dihydro-3-[3-(triethoxysilyl)propyl]- structure 2,5-Furandione, dihydro-3-[3-(triethoxysilyl)propyl]- structure](https://static.chemtradehub.com/structs/936/93642-68-3-3b4b.webp)
![(2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol structure (2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol structure](https://static.chemtradehub.com/structs/54-/54-28-4-155c.webp)