Mikenda, W, Stretching frequency versus bond distance correlation of O-D(H)...Y (Y = N, O, S, Se, Cl, Br, I) hydrogen bonds in solid hydrates, Journal of Molecular Structure 147 1986; 147: 1-15.Mikenda W. (1986) Stretching frequency versus bond distance correlation of O--D(H...
Stretching frequency versus bond distance correlation of O D(H)F hydrogen bonds in solid hydrates Mikenda W, Steinböck S (1994) Stretching frequency versus bond distance correlation of O-D(H)···F hydrogen bonds in solid hydrates. J Mol Struct... W Mikenda,S Steinb?Ck - 《Journal ...
Bond distance 0.7416 Å 0.7416 Å Dissociation energy (25°C) 104.19 kcal/mol 105.97 kcal/mol Ionization potential 15.427 eV 15.457 eV Density of solid 0.08671 g/cm3 0.1967 g/cm3 Heat of fusion 28 cal/mol 47 cal/mol Density of liquid 0.07099 (− 252.78°C) 0.1630 (− 249.75°C) ...
Left, the dependence of the glutamate proton distances on λ (the blue area highlights the distance range for LBHBs, of around 1.3 Å); right, ball-and-stick representations of the QM/MM optimised structures at λ = 0 and 1. The hydrogens are shown as green balls and are labelled, ...
“donor” species and creates a hydrogen bond between the donor and an acceptor species. Both donor and acceptor are often oxygen ions. Unlike other ions, a proton does not have its own electron cloud, so it is embedded in the valence shell of the donor.8A typical O–H bond distance is...
H2O is H-bonded, where the first MSA behaves as an H-bond donor at the OH group with the O-atom of S–O in the second MSA as an H-bond acceptor with a bond distance of 1.762 Å. On the other side, the second MSA behaves as an H-bond donor in the methyl group with the O...
In C–H O contacts observed in 16 high-precision neutron crystal-structure determinations of α-amino acids, there is good evidence for a correlation between the covalent bond length of Cα–H and the Hα O separation. For the shortest H O contacts, 2.3 , the lengthening of C–H is 0.0...
2hJX-X values are dominated by the Fermi-contact term and are distance dependent. Large coupling constants are associated with symmetric hydrogen bonds, short hydrogen bond distances, and low electron densities on the hydrogen-bonded proton, and are not related to the binding energies of these ...
The milestone in the computational methods for the hydrogen molecule is the work of James and Coolidge from 19332 who employed the wave function expansion in terms of basis functions ϕ depending explicitly on the interelectron distance r12 (1)ϕ=e−α(ξ1+ξ2)ξ1kξ2mη1lη2nr12μ,...
Hydrogen bonding plays a crucial role in the bonding and arrangement pattern of various molecular assemblies including complex protein structure. The bonding between a hydrogen bond donor and an acceptor atom is very selective and can bedefined in terms of specific distance and angle between them, ...