Hydrogen bonds: relation between lengths and electron densities at bond critical points

Tang, T.-H.; Deretey, E.; Knak Jensen, S. J.; Csizmadia, I. G.
February 2006
European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Feb2006, Vol. 37 Issue 2, p217
Academic Journal
The electron densities for a number of molecules with either inter- or intra-molecular hydrogen bonds are analyzed using the theory of atoms in molecules. The levels of theory used include second order Møller Plesset and density functional methods. The molecules investigated ranges from small molecules/ions to an alanine octa-peptide. The hydrogen bond length, BL, varies from 1.15 to 3.01 Å and ρb, the electron density at the bond critical point, spans the interval 0.0033 to 0.168 (au). We find that the data may be represented by the relation $\rho_{b} = A \exp (-B\times {\it BL}$ ), where A and B are empirical constants. The relation is compared to a similar relation derived from solid state experiments. Since the ρb values are related to the bond strengths, this general relationship may useful for hydrogen bond studies.


Related Articles

  • Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study. Zalazar, María; Peruchena, Nélida // Journal of Molecular Modeling;Oct2011, Vol. 17 Issue 10, p2501 

    Density functional theory and atoms in molecules theory were used to study bond breakage and bond formation in the trans-2-butene protonation reaction in an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate, in terms of several topological properties...

  • Structure and intramolecular stabilization of geometric isomers of Bi- and trithiazolidine-4-ones and their methyl derivatives: A DFT and QTAIM study. Baryshnikov, G.; Minaev, B.; Minaeva, V.; Baryshnikova, A. // Journal of Structural Chemistry;May2012, Vol. 53 Issue 3, p428 

    At the DFT level with the B3LYP hybride functional the structure and relative stability of geometric isomers of bi- and trithiazolidine-4-ones are calculated. Based on Bader's analysis of the electron density distribution the presence of intramolecular hydrogen bonds and van der Waals...

  • Hydrogen bond and halogen bond inside the carbon nanotube. Wang, Weizhou; Wang, Donglai; Zhang, Yu; Ji, Baoming; Tian, Anmin // Journal of Chemical Physics;2/7/2011, Vol. 134 Issue 5, p054317 

    The hydrogen bond and halogen bond inside the open-ended single-walled carbon nanotubes have been investigated theoretically employing the newly developed density functional M06 with the suitable basis set and the natural bond orbital analysis. Comparing with the hydrogen or halogen bond in the...

  • Theoretical study on β-aminoacroleine; Density functional theory, atoms in molecules theory and natural bond orbitals studies. RAISSI, HEIDAR; YOOSEFIAN, MEHDI; MOSHFEGHI, EFFAT; FARZAD, FARZANEH // Journal of Chemical Sciences;May2012, Vol. 124 Issue 3, p731 

    The characteristics of the intramolecular hydrogen bonding for a series of 19 different derivatives of β-aminoacroleine have been systematically analysed at the B3LYP/6-31G** level of theory. The topological properties of the electron density distributions for N-HO intramolecular bridges have...

  • Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Ã…. Umena, Yasufumi; Kawakami, Keisuke; Shen, Jian-Ren; Kamiya, Nobuo // Nature;5/5/2011, Vol. 473 Issue 7345, p55 

    Photosystem II is the site of photosynthetic water oxidation and contains 20 subunits with a total molecular mass of 350 kDa. The structure of photosystem II has been reported at resolutions from 3.8 to 2.9 Ã…. These resolutions have provided much information on the arrangement of protein...

  • Quantifying steric effect with experimental electron density. Tsirelson, Vladimir G.; Stash, Adam I.; Liu, Shubin // Journal of Chemical Physics;9/21/2010, Vol. 133 Issue 11, p114110 

    Using experimental electron densities, the recent effort of quantifying steric effect within the framework of density functional theory is continued. In this work, steric potential, steric field, and steric charge distributions are systematically examines for diamond and boron nitride crystals....

  • On the electron leak problem in orbital-free embedding calculations. Dułak, Marcin; Wesołowski, Tomasz A. // Journal of Chemical Physics;4/28/2006, Vol. 124 Issue 16, p164101 

    Computer simulation methods using orbital level of description only for a selected part of the larger systems are prone to the artificial charge leak to the parts which are described without orbitals. The absence of orbitals in one of the subsystems makes it impossible to impose explicitly the...

  • One-electron properties of several small molecules calculated using the local density approximation within density functional theory. Duffy, Patrick; Chong, Delano P.; Dupuis, Michel // Journal of Chemical Physics;2/22/1995, Vol. 102 Issue 8, p3312 

    Density functional theory (DFT) is a field enjoying a tremendous recent surge in popularity among theoretical and practical chemists alike because of its ability to more easily handle larger molecular systems than conventional ab initio methods. Until recently, however, assessment of the quality...

  • Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule. Zhang, Chaoyang; Kang, Bin; Cao, Xia; Xiang, Bin // Journal of Molecular Modeling;May2012, Vol. 18 Issue 5, p2247 

    We present an understanding of the quasi-regular or regular hexagonal enlargement of 1,3,5-triamino-2,4,6 (TATB) from its root molecule to its bulk crystal, by only its root molecule. That is, the mechanism of regular hexagonal TATB molecules stacking to a quasi-regular or regular hexagonal TATB...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics