Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24

Literature Information

Publication Date 2016-06-28
DOI 10.1039/C6CP02487D
Impact Factor 3.676
Authors

Suehiro Iwata, Dai Akase, Misako Aida, Sotiris S. Xantheas


View Original

Abstract

The influence of the nearest neighbor and next-nearest neighbor water molecules on the strength of the hydrogen (H) bonds was examined for the polyhedral clusters of cubic (H2O)8, dodecahedral (H2O)20 and tetrakaidecahedral (H2O)24 cages. The relative stability and the characteristics of the H bond networks are also studied. The charge-transfer (CT) and dispersion interaction terms of every pair of H bonds are evaluated using perturbation theory based on the locally-projected molecular orbitals (LPMO PT). Every water molecule and every H-bonded pair in these polyhedral clusters are classified by the types of the neighbor molecules and H bonds. The relative binding energies among the polyhedral clusters are grouped by these classifications. The optimized O⋯O distances, which are strongly correlated with the calculated pairwise CT terms, are dependent on the 49 sub-groups of the H bonds determined by the type of the neighbor molecules. The electronic origin of this dependence is analyzed using Mulliken's charge-transfer theory, and employing a few assumptions, the analytical formulas for the contribution of the CT terms to the H bond energy are derived.

Related Literature

Cross-linked polyurethane with dynamic phenol-carbamate bonds: properties affected by the chemical structure of isocyanate

Jiaxin Shi, Tianze Zheng, Yao Zhang, Baohua Guo, Jun Xu

2021-03-23 Paper

DOI: 10.1039/D1PY00157D

Novel carbazole-acridine-based hole transport polymer for low turn-on voltage of green quantum dot light-emitting diodes

Chai Won Kim, Ji Hye Lee, Seunguk Cho, Hyung Jong Kim, Jinhyo Hwang, Yong Woo Kim, Dae Hyuk Choi, Min Ju Cho, Kwangyeol Lee, Dong Hoon Choi

2021-07-26 Paper

DOI: 10.1039/D1PY00497B

Back cover

2021-04-06 Cover

DOI: 10.1039/D1PY90050A

A quinine-based quaternized polymer: a potent scaffold with bactericidal properties without resistance

Huan-Huan Ding, Mu-Han Zhao, Le Zhai, Jian-Bin Zhen, Le-Yun Sun, Jia-Zhu Chigan, Cheng Chen, Jia-Qi Li, Han Gao, Ke-Wu Yang

2021-03-25 Paper

DOI: 10.1039/D0PY01751E

Well-defined hydrogen and organofunctional polysiloxanes with spiro-fused siloxane backbones

Takahiro Kawatsu, Keita Fuchise, Katsuhiko Takeuchi, Jun-Chul Choi, Kazuhiko Sato, Kazuhiro Matsumoto

2021-03-18 Paper

DOI: 10.1039/D0PY01503B

Regulation of tectonic sequences in chain-folding-directed monodisperse isomeric oligomers precisely tailored by Ugi-hydrosilylation orthogonal cycles

Chao Li, Li Han, Xiping Chen, Xinyu Bao, Qi Sun, Hongwei Ma, Yang Li

2021-05-25 Communication

DOI: 10.1039/D1PY00416F

Polymers and boron neutron capture therapy (BNCT): a potent combination

Anaïs Pitto-Barry

2021-03-23 Review Article

DOI: 10.1039/D0PY01392G

You might also like

Compound Q&A

What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?

When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...

79206-94-34-(2-Furylmethyl)thi...
Compound Q&A

What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?

When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...

71320-77-94-Chloro-N-[2-(4-mor...
Compound Q&A

How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?

Waste containing this compound (CAS: 62921-74-8) should be handled according to ...

62921-74-82-[2-(2-Methoxyethox...
Compound Q&A

How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?

Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...

40056-18-6(S)-Methyl 2-amino-3...
166882-70-85-({4-[(2S,4R)-4-Hyd...
Compound Q&A

Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?

There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...

7312-27-8(2E)-3-(3,4-Dichloro...
Compound Q&A

How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?

Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...

925437-84-9Ethyl 6-(2-nitrophen...
Compound Q&A

How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?

Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...

18453-07-12-(1,3-Thiazol-2-yl)...
Compound Q&A

How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?

Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...

103440-54-6Methyl 5-iodo-2-meth...
Compound Q&A

How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?

5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...

1427399-34-55-Chloro[1,2,4]triaz...

Source Journal

Physical Chemistry Chemical Physics

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

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.