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...
donormagic pointMP2quantumHydrogen bond donor strength () and acceptor strength () have been successfully used in models of many environmental and chemical systems, and a number of computational methods have been developed to predict them. In this work, a quantum chemical Mller鈥揚lesset ...
基于氧、氮和碳的氢键供体作为目标识别元素进行了比较,卤素和卤素键供体作为氢键供体的等价物进行了讨论。 “Five hydrogen bond donors, Dr. Worthing, may be regarded as a misfortune; to have ten looks like carelessness.” With apologies to Oscar Wilde. 参考文献:Hydrogen-Bond Donors in Drug Design Pe...
The formation of the DES is attributed to the H-bonding interaction(s) present between the salt and the HB donor. Consequently, addition of a predominantly HB donor or a predominantly HB acceptor cosolvent to such DESs may result in intriguing features and properties. We present investigation of...
These limits are used to get VG and MG ranges for the four parameters 1 and (at the donor end) and ± and ± (at the acceptor end). The qualitative strength of a hydrogen bond is decided by the cumulative application of the criteria to all the four parameters. The criterion has been...
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–dipole interactions because hydrogen atoms have a strong tendency to become positively polarized and have a small...
Hydrogen bonds are intermediate in terms of strength and length when compared to van der waal's forces and covalent bonds. A hydrogen bond is mainly formed between a donor atoms such as an amine, which acts as a ligand, or a lewis base and acceptor atom like carboxylic acid. The larger ...
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 ...
Allowing the two scales to shift so to bring selected donor and acceptor molecules into coincidence, the ruler permits graphical evaluation of ΔpKa and then empirical appreciation of the D−H···:A bond strength according to the pKa equalization principle. Reliability of pKa slide rule ...
(iii) How is the push-pull effect related to the charge transfer from the H-bond acceptor to the H-bond donor? (iv) To what extent can the push-pull effect change the nature of a H-bond with regard to its covalent or electrostatic character? The computational methods used in this ...