3-(3-Ethyl-1-methyl-3-azepanyl)phenol hydrochloride (1:1)
CAS Number:
59263-76-2
Molecular Formula:
C15H24ClNO
Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems
Literature Information
Publication Date
2014-12-11
DOI
10.1039/C4CP04840G
Impact Factor
3.676
Authors
Ibon Alkorta, José Elguero
View Original
Abstract
The charge-assisted complexes between PH3X+ and PH2X have been analyzed. MP2/aug′-cc-pVTZ calculations were performed and the results were supported by the Quantum Theory of Atoms in Molecules approach and the Natural Bond Orbitals method. It was found that three different configurations could be formed, i.e. those linked through a P⋯P or a P⋯X pnicogen bond and those linked through a P–H⋯P hydrogen bond. The P⋯P configurations are the most stable ones corresponding to the strongest interactions; for all complexes the P⋯P configuration exists, while the P⋯X and P–H⋯P ones are present only for some of them. Different relations between the parameters were found, especially for the P⋯P interactions where there are correlations between the P⋯P distance and the electron density at the P⋯P bond critical point (ρPP) as well as between ρPP and the charge transfer energy.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
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.
Recommended Compounds
1-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CAS Number:
1020174-04-2
Molecular Formula:
C10H17BN2O2
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