On the nature of hydrogen bonds: an overview on computational studies and a word about patterns‡
Literature Information
Isabel Rozas
The nature of hydrogen bond interactions (HB) is still today the subject of many discussions. We present an overview of computational methods and parameters (interaction energy, HB distance and radii, electron density topological parameters or orbital energies) required for an accurate description of HB systems. As well, we present the different correlations that have been found between these descriptors providing a global view of HB interactions. A synopsis of the different HBs reported in terms of their strength was presented. Considering the definitions of covalent and ionic bonds, HB interactions could occur between these two extremes. Thus, we look into some of the very strong HBs (LBHB, CAHB, RAHB) and some of the weak HBs (weak donors: C–H or weak acceptors: π systems). Subsequently, aspects such as cooperativity or solvation are examined. Finally, we present a study on multiple “parallel” and “bifurcated” HB systems. Our results indicate that HB pattern and electron density determine the strength of the interaction and that “parallel” HB interactions are more stable than the “bifurcated” ones.
Related Literature
Optical properties of porcine dermis in the mid-infrared absorption band of glucose
Arthur Schönhals, Hans Tholl, Mathias Glasmacher, Niels Kröger-Lui, Annemarie Pucci, Wolfgang Petrich
DOI: 10.1039/C6AN01757F
Direct, uncorrected, molecule-free analysis of 236U from uranium-bearing particles with NAUTILUS: a new kind of mass spectrometer
D. Willingham, E. E. Groopman, K. S. Grabowski, L. Sangely
DOI: 10.1039/C8AN01451E
Benzimidazole-containing aramid nanofiber for naked-eye detection of heavy metal ions
Zheng Cheng, Zhenyuan Bai, Yu Dai, Longbo Luo, Xiangyang Liu
DOI: 10.1039/C8AN01484A
Multilayer sensing platform: gold nanoparticles/prussian blue decorated graphite paper for NADH and H2O2 detection
Meng Wang, Xianwen Kan
DOI: 10.1039/C8AN01502C
Simultaneous viscosity and density measurement of small volumes of liquids using a vibrating microcantilever
A. F. Payam, W. Trewby, K. Voïtchovsky
DOI: 10.1039/C6AN02674E
Near-infrared broadband cavity-enhanced sensor system for methane detection using a wavelet-denoising assisted Fourier-transform spectrometer
Kaiyuan Zheng, Chuantao Zheng, Zidi Liu, Qixin He, Qiaoling Du, Yu Zhang, Yiding Wang, Frank K. Tittel
DOI: 10.1039/C8AN01290C
Early diagnosis of Alzheimer's disease using infrared spectroscopy of isolated blood samples followed by multivariate analyses
S. Mordechai, E. Shufan, B. S. Porat Katz, A. Salman
DOI: 10.1039/C6AN01580H
A novel paper-based colorimetry device for the determination of the albumin to creatinine ratio
Sudkate Chaiyo, Kurt Kalcher, Amara Apilux, Orawon Chailapakul, Weena Siangproh
DOI: 10.1039/C8AN01122B
Dicarboxylic acids as pH sensors for hyperpolarized 13C magnetic resonance spectroscopic imaging
C. Taglang, C. von Morze, J. E. Blecha, J. W. Gordon, R. Sriram, D. B. Vigneron, H. F. VanBrocklin, D. M. Wilson, R. R. Flavell
DOI: 10.1039/C7AN00076F
You might also like
What is the market or research trend for N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0)?
N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0) is increasingly being used ...
What precautions should be taken when handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate (CAS: 1050507-06-6)?
When handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate, appropriate p...
What regulatory guidelines apply to diethyldiselane (CAS: 628-39-7)?
Diethyldiselane (CAS: 628-39-7) is classified under the Globally Harmonized Syst...
What is the market or research trend for oxocopper (CAS: 12053-18-8)?
The market for oxocopper (CAS: 12053-18-8) is primarily driven by its use in cat...
What is the market or research trend for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-carboxylic acid?
The market for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-c...
What is 2-(1-Pyrrolidinyl)-4-pyridinamine (CAS: 35981-63-6)?
2-(1-Pyrrolidinyl)-4-pyridinamine is a chemical compound with the CAS number 359...
What are the physical and chemical properties of 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1)?
2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1) is a crystalline sol...
How is (S)-Alpha-allyl-proline hydrochloride (CAS: 129704-91-2) typically synthesized?
(S)-Alpha-allyl-proline hydrochloride is usually synthesized via a Wittig reacti...
What is 3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5)?
3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5) is an organic compound w...
How is Lys-SMCC-DM1 (CAS: 1281816-04-3) typically synthesized?
Lys-SMCC-DM1 is synthesized via a multi-step process involving the coupling of S...
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.












![1-[6-(1H-Imidazol-1-yl)-3-pyridinyl]methanamine structure 1-[6-(1H-Imidazol-1-yl)-3-pyridinyl]methanamine structure](https://static.chemtradehub.com/structs/914/914637-08-4-8825.webp)
![N-{15-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}-2-(2-propyn-1-yloxy)acetamide structure N-{15-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}-2-(2-propyn-1-yloxy)acetamide structure](https://static.chemtradehub.com/structs/210/2101206-92-0-2eb5.webp)
![(2R,6S)-6-[(Benzyloxy)methyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-morpholinecarboxylic acid structure (2R,6S)-6-[(Benzyloxy)methyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-morpholinecarboxylic acid structure](https://static.chemtradehub.com/structs/109/1093085-91-6-3382.webp)