Manganese-Hydrogen Bond Distance in HMn(CO)5

1966 ◽  
Vol 88 (1) ◽  
pp. 184-185 ◽  
Author(s):  
Thomas C. Farrar ◽  
W. Ryan ◽  
Alan Davison ◽  
J. W. Faller
Keyword(s):  
Hydrogen Bond ◽  
Bond Distance ◽  
Hydrogen Bond Distance

Competition of hydrogen-bond acceptors for the strong carboxyl donor

2001 ◽  
Vol 57 (1) ◽  
pp. 103-106 ◽  
Author(s):  
Thomas Steiner
Keyword(s):  
Hydrogen Bond ◽  
Bond Distance ◽  
Database Study ◽  
Relative Success ◽  
Hydrogen Bond Distance

A database study on the competition of hydrogen-bond acceptors for the strong carboxyl donor in crystals is reported. The relative success in attracting this donor is determined for 34 types of acceptor (O, N, S, halogen and π acceptors), and a correlation between the success in competition and the average hydrogen-bond distance is established.

Tin‐Hydrogen Bond Distance

1956 ◽  
Vol 25 (4) ◽  
pp. 784-784 ◽  
Author(s):  
George R. Wilkinson ◽  
M. Kent Wilson
Keyword(s):  
Hydrogen Bond ◽  
Bond Distance ◽  
Hydrogen Bond Distance

Infrared studies of water in crystalline hydrates: K2HgCl4.H2O

1977 ◽  
Vol 55 (10) ◽  
pp. 1736-1744 ◽  
Author(s):  
Michael Falk ◽  
Osvald Knop
Keyword(s):  
Hydrogen Bond ◽  
Neutron Diffraction ◽  
Bond Distance ◽  
Single Type ◽  
Water Molecules ◽  
Dynamic Coupling ◽  
X Ray ◽  
Hydrogen Bond Distance ◽  
Infrared Studies ◽  
Crystalline Hydrates

Infrared spectra of polycrystalline K2HgCl4.H2O at different degrees of deuteration were recorded, in the 4000–250 cm−1 region, at temperatures between liquid-nitrogen and 130 °C. The spectra confirm the existence of a single type of water molecule, engaged in two equivalent hydrogen bonds. The value of 2548 cm−1 for the isolated O—D stretching frequency leads to an estimate of 3.25(3) Å for the O … Cl hydrogen-bond distance, in excellent agreement with the results of X-ray and neutron diffraction. Dynamic coupling is appreciable for stretch, bend, and librational fundamentals but is weaker than in CuCl2.2H2O or K2CuCl4.2H2O, in which the water molecules in the crystal are more tightly bonded.A number of corrected values are reported of isolated O—D stretching frequencies in hydrates studied previously.

Effect of Intermolecular Hydrogen Bonding on the Nuclear Quadrupole Interaction in Imidazole and its Derivatives as Studied by ab initio Molecular Orbital Calculations

2000 ◽  
Vol 55 (1-2) ◽  
pp. 315-322
Author(s):  
Nobuo Nakamura ◽  
Hirotsugo Masui ◽  
Takahiro Ueda
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Quadrupole Interaction ◽  
Bond Distance ◽  
Nuclear Quadrupole Interaction ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Imidazole Derivatives ◽  
Nuclear Quadrupole

Ab initio Hartree-Fock molecular orbital calculations were applied to the crystalline imidazole and its derivatives in order to examine systematically the effect of possible N-H---N type hydrogen bond-ing on the nuclear quadrupole interaction parameters in these materials. The nitrogen quadrupole coupling constant (QCC) and the asymmetry parameter (η) of the electric field gradient (EFG) were found to depend strongly on the size of the molecular clusters, from single molecule, to dimer, trimer and to the infinite molecular chain, i.e., crystalline state, implying that the intermolecular N-H -N hydrogen bond affects significantly the electronic structure of imidazole molecule. A certain correla-tion between the QCC of 14N and the N-H bond distance R was also found and interpreted on the basis of the molecular orbital theory. However, we found that the value of the calculated EFG at the hy-drogen position of the N-H group, or the corresponding QCC value of 2 H, increases drastically as R-3 when R is shorter than about 0.1 nm, due probably to the inapplicability of the Gaussian basis sets to the very short chemical bond as revealed in the actual imidazole derivatives. We suggested that the ob-served N-H distances in imidazole derivatives should be re-examined.

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