We present machine learning (ML) models for hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD) strengths. Quantum chemical (QC) free energies in solution for 1:1 hydrogen-bonded complex formation to the reference molecules 4-fluorophenol and acetone serve as our target values. Our acc...
网络氢键受体 网络释义 1. 氢键受体 ...; 而像是 、、与 等阴电性较强的原子则可作为氢键受体(hydrogen-bond acceptor)。 hk.knowledge.yahoo.com|基于4个网页 例句
H-bond formation invariably leads to a weakening within the acceptor moiety due to the pulling exerted by the donor hydrogen. This phenomenon can be compared to a spring connecting two masses; pulling one mass stretches the spring, similarly affecting the bond between the two masses. Herein, we...
bond strength. Computationally, we use molecular dynamic simulations and DFT calculations that can yield detailed energetics and vibrational shifts that can be verified with experiments. Specifically, we targeted the frequency change of the C=O acceptor upon H-bond formation, made possible by isotopic...
The strength of the hydrogen bonds also dependent on the order of the acceptor and donor in the binding array. Instead of hydrogen binding array, secondary interaction also has a significant effect on the binding strength. Zimmeman et al. proved, that the AA–DDD array has a greater binding...
Typically, they have bond strengths between about 10 and 40 kJ mol−1 and lengths of about 0.18 nm[9]. The actual strength of a particular hydrogen bond depends on the electronegativity and orientation of the donor and acceptor groups[24]. Hydrogen bonds are stronger than most other dipole...
Analysis shows that proton donor is more important than proton acceptor in determining hydrogen bond formation and strength, and a clear explanation is given for this. Within one system, hydrogen bond strength, ΔH, can be calculated by ΔH = kx - α, where k and α are constants and x ...
A hydrogen bond results when this strong positive charge density attracts a lone pair of electrons on another heteroatom, which becomes the hydrogen-bond acceptor.The hydrogen bond is not like a simple attraction between point charges, however. It possesses some degree of orientational preference, ...
Strassfeld, D.A., Chen, CY., Park, H.S.et al.Hydrogen-bond-acceptor ligands enable distal C(sp3)–H arylation of free alcohols.Nature622, 80–86 (2023). https://doi.org/10.1038/s41586-023-06485-8 Download citation Received02 March 2023 ...
The suitability of the GMIPp energy functional as a fast, efficient method for estimating the hydrogen-bond donor and acceptor propensities of a wide variety of organic compounds is examined. Comparison of the GMIPp values is made with two experimental hydrogen-bond scales: i) the hydrogen-bond...