Characterization of the bond between hydrogen and the non-nuclear attractor in anionic water clusters
Literature Information
Alexis Taylor, Russell Jaye Boyd
The bonding interaction between non-hydrogen-bonded (NHB) hydrogen atoms and the non-nuclear attractor (NNA) observed in cavity-bound anionic water clusters has been investigated using ab initio methods. The clusters range in size from four to ten water molecules and generally consist of several water molecules hydrogen-bonded in a ring, with two of these rings stacked such that the NHB hydrogen atoms are directed towards a central cavity. Analysis of the electron density using the theory of atoms in molecules yields information about the bonding interaction that cannot be obtained with conventional computational techniques. The results indicate that this novel interaction, Ha⋯NNA, is a weak, closed-shell interaction. Further analysis of the atomic properties of the NHB hydrogen atoms indicate that this novel bond cannot be classified as a hydrogen bond. On the basis of the results from the current investigation, this interaction is best described as a weak dipole-ion interaction between the positively charged NHB hydrogen atoms and the negatively charged NNA.
Related Literature
Shifted equilibria of organic acids and bases in the aqueous surface region
Ingmar Persson, Olle Björneholm, Delphine Kawecki, Clara-Magdalena Saak, Marie-Madeleine Walz, Victor Ekholm, Isaak Unger, Corina Valtl, Gunnar Öhrwall
DOI: 10.1039/C8CP01898G
Doping effect of transition metals (Zr, Mn, Ti and Ni) on well-shaped CuO/CeO2(rods): nano/micro structure and catalytic performance for selective oxidation of CO in excess H2
Xiaolin Guo, Zhihuan Qiu, Jianxin Mao, Renxian Zhou
DOI: 10.1039/C8CP03696A
Theoretical study of the bandgap regulation of a two-dimensional GeSn alloy under biaxial strain and uniaxial strain along the armchair direction
Wenqi Huang, Hong Yang, Buwen Cheng, Chunlai Xue
DOI: 10.1039/C8CP03570A
Charge-transfer state dynamics in all-polymer solar cells: formation, dissociation and decoherence
Jiaqing Huang, Yijie Mo, Yao Yao
DOI: 10.1039/C8CP06467A
Understanding charge carrier dynamics in a P3HT:FLR blend
Jessica Patel, Mihirsinh Chauhan, Nikita Vashistha, Mahesh Kumar, Brijesh Tripathi, Manoj Kumar Pandey
DOI: 10.1039/C8CP05518A
Effect of Si substitution in ferromagnetic Pr2Fe17: a magnetocaloric material with zero thermal expansion operative at high temperature
Shovan Dan, S. Mukherjee, Chandan Mazumdar, R. Ranganathan
DOI: 10.1039/C8CP06222F
First-principles calculations of the electronic properties of SiC-based bilayer and trilayer heterostructures
Song Li, Jyh-Pin Chou, Jie Wei, Huaizhong Xing, Alice Hu
DOI: 10.1039/C8CP03508C
Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and in situ analysis
Fabio Jonas Oldenburg, Marta Bon, Daniele Perego, Daniela Polino, Teodoro Laino, Lorenz Gubler
DOI: 10.1039/C8CP04517H
You might also like
How is 3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride (CAS: 1187830-80-3) typically synthesized?
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride is typically s...
How is 2-Isopropyl-1,3-dioxane-5-carboxylic acid (CAS: 116193-72-7) typically synthesized?
2-Isopropyl-1,3-dioxane-5-carboxylic acid is typically synthesized by the carbox...
What is Alisporivir (CAS: 254435-95-5)?
Alisporivir (CAS: 254435-95-5) is an antiviral medication used in the treatment ...
What are the physical and chemical properties of [1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0)?
[1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0) is a crystalline compound with...
What regulatory guidelines apply to (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl methyl beta-D-glucopyranosiduronate (CAS: 1985597-72-5)?
Regulatory guidelines for (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2...
Is 2,2-Difluorocyclohexanamine hydrochloride (CAS: 921602-83-7) safe?
2,2-Difluorocyclohexanamine hydrochloride is generally safe when handled under p...
What are the main uses of 3-Nitro-2-phenylthiophene (CAS: 18150-94-2)?
3-Nitro-2-phenylthiophene is primarily used in the synthesis of other organic co...
What is 1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5)?
1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5) is a colorless to...
What is the market or research trend for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3)?
Research and market trends for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3) ...
How should waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) be handled?
Waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) shoul...
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.














