An approximate ab-initio valence bond calculation of hydrogen bond energy was carried out and the results are discussed. The total bond energy of a simplified NHO structure is calculated for various NH and NO distances and the potential energy profiles are obtained. The hydrogen bond energy, ie,...
Calculation of NH ···π hydrogen bond energies in basic pancreatic trypsin inhibitor 来自 Semantic Scholar 喜欢 0 阅读量: 15 作者:J Cheney,BV Cheney,WG Richards 摘要: Ab initio molecular orbital procedures have been employed to investigate associations of the Tyr35 aromatic ring with Gly37 NH...
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data We investigated the performance of the approximative density functional method DFTB versus BLYP and G2 with respect to zero-point corrected reaction energi... T Krüger,...
To quantify the HOR activity of the Ni-based catalysts, we further calculated the mass activity. The mass activity was calculated at 50 mV using the kinetic current normalized by total metal loadings (Fig.3d). The calculation of the kinetic current was described in Supplementary Note1. The ...
It's important to note that this calculation considers H2O and H3O+ are in a very fast exchanging regime and are indistinguishable: δδδδavH=1(2XH2O+XCH3SO3H)(2XH2OδH2O+XCH3SO3HδCH3SO3H) (2) In this equation, 2XH2O represents the number of water molecules, and it is multiplied...
suggested using the partial atomic charge of the most positive hydrogen atom within the molecule in combination with energy of the lowest unoccupied molecular orbital, obtained from a quantum chemistry calculation as a measure for hydrogen bond donor activity.96,108 A slightly changed descriptor, the...
Theoretical or Mathematical/ ab initio calculations hydrogen bonds intramolecular forces molecular configurations molecule-molecule collisions organic compounds water/ hydrogen bond acceptor methane-water complex penta-coordinate carbon ab initio calculation atoms in molecules theory global minimum structure H 2O...
Model Calculation of Dissociative Chemisorption of Hydrogen Molecule on Metal Surfaces The binding energy and the bond order are calculated. It is found that a hydrogen molecule is more likely to chemisorb dissociatively on a transition-... A Okiji,H Kasai,A Kato - 《Journal of the Physical ...
the energy barrier of this step has been correlated with hydrogen-bond length, dO…H, in double perovskites,37ternary oxides,38and sulfate solid acids.8Based on a high-throughput screening of double perovskites, Islam et al.37found that smaller B-site cations with lower oxidation states lead ...
Theoretical calculation indicates that substituent groups have no effects on the binding energy of H-bonded dimerization, which is approximately 15 kcal mol− 1 and that both carboxy and phenylene groups exhibit twisted conformations. Experimentally, TpMe yielded at least three polymorphic LA-H-...