Comparison of models to correlate electron density at the bond critical point and bond distance

  title={Comparison of models to correlate electron density at the bond critical point and bond distance},
  author={Ibon Alkorta and Lizandra Barrios and Isabel Rozas and Jos{\'e} Elguero},
  journal={Journal of Molecular Structure-theochem},
Abstract Two models proposed in the literature to correlate the electron density at the bond critical point with the bond distance have been compared. The first one, proposed independently by Knop–Boyd and Destro, considers an implicit double logarithmic relationship between these two properties. We propose a second model, which uses a logarithmic relationship. Van der Waals and hydrogen bond interactions as well as traditional covalent bonds have been considered in order to have a broader… Expand
Hydrogen bonds: relation between lengths and electron densities at bond critical points
Abstract. 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 usedExpand
A theoretical study of the structure and electron density of the peptide bond
Abstract We present a systematic study of the geometries and bond critical point electron densities of each of the 400 possible dipeptide structures. Equilibrium conformations for each of theExpand
Sigma-hole carbon-bonding interactions in carbon-carbon double bonds: an unnoticed contact.
  • D. Quiñonero
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
  • 2017
The results indicate that electrostatics is very important followed by either the induction or dispersion terms in anionic and neutral complexes, respectively, giving reliability to the calculations, which are much more numerous for neutral than for anionic Y systems. Expand
Universal features of the electron density distribution in hydrogen-bonding regions: a comprehensive study involving H...X (X=H, C, N, O, F, S, Cl, pi) interactions.
Topological analyses of the theoretically calculated electron densities for a large set of 163 hydrogen-bonded complexes show that HX interactions can be classified in families according to X (X=atom or pi orbital), and theoretical dependencies can be applied to the analysis of the experimental electron density for detecting either unconventional hydrogen bonds or problems in the modelling of the Experimental electron density. Expand
On the nature of hydrogen bonds: an overview on computational studies and a word about patterns.
  • I. Rozas
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
  • 2007
The results indicate that HB pattern and electron density determine the strength of the interaction and that "parallel" HB interactions are more stable than the "bifurcated" ones. Expand
Theoretical study of the Si–H group as potential hydrogen bond donor
The ability of the Si–H group as hydrogen bond (HB) donor has been studied theoretically. Most of the selected molecules include the Si–H group in a polar environment that could produce an electronExpand
A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions
Abstract Ab initio calculations at MP2/aug-cc-pVTZ level were used to analyze the interactions between nitrosyl hydride (HNO) dimers and trimers. The structures obtained have been analyzed with theExpand
Rationalizing the Strength of Hydrogen-Bonding of Molybdate-Phosphonic Acid Complex: Density Functional Theory Studies
The relative stability of hydrogen-bonding of molybdate-phosphonic acid (MPA) complex in gas phase has been carried out using Density Functional Theory (DFT) methods. The methods used forExpand
Cation-cation and anion-anion complexes stabilized by halogen bonds.
Stable minima showing halogen bonds between charged molecules with the same sign and the nature of the interaction in the minima and TSs has been analyzed using the symmetry adapted perturbation theory (SAPT) method, indicating the presence of local favorable electrostatic interactions in theminima that vanish in the TSs. Expand
Single electron pnicogen bonded complexes.
A theoretical study of the complexes formed by monosubstituted phosphines (XH2P) and the methyl radical (CH3) has been carried out by means of MP2 and CCSD(T) computational methods. Two minimaExpand


Bond Length–Electron Density Relationships: From Covalent Bonds to Hydrogen Bond Interactions
It is possible to treat bond distances of covalent C-H bonds and C⋯H hydrogen bonds simultaneously assuming a logarithmic relationship with the electron density at the bond critical point. SimilarExpand
A bond-length-bond-order relationship for intermolecular interactions based on the topological properties of molecular charge distributions.
Abstract Ab initio SCF MO calculations for the hydrogen-bonded complexes between nitriles and hydrogen fluoride suggest a strong linear relationship between the charge density at the hydrogen-bondExpand
The bond order—bond length relationship
The difference in length between two bond orders was reported by Pauling to be essentially the same, regardless of the atoms that make up the bond. To a first approximation these differences hold notExpand
High-resolution X-ray diffraction data collected at 20 K are interpreted in terms of the rigid-pseudoatom formalism to derive the electron density and related properties, such as the electrostaticExpand
Theoretical Study of Strong Hydrogen Bonds between Neutral Molecules: The Case of Amine Oxides and Phosphine Oxides as Hydrogen Bond Acceptors
A theoretical study of the ability of amine oxides and phosphine oxides as hydrogen bond (HB) acceptors has been carried out using ammonium oxide, trimethylamine oxide, and phosphine oxide as modelExpand
Theoretical Study of the Influence of Electric Fields on Hydrogen-Bonded Acid-Base Complexes
Matrix effects on the optimized geometries and the electronic properties of acid−base complexes XHB, with HX = HF, HCl, HBr, HCN and B = NH3, have been modeled using ab initio methods (6-31G** andExpand
Hydrogen bonding between nitriles and hydrogen halides and the topological properties of molecular charge distributions
Abstract The topological properties of the charge density of the hydrogen-bonded complexes between nitrites and hydrogen chloride correlate linearly with theoretical estimates of the hydrogen-bondExpand
A Charge Density Analysis of Cationic and Anionic Hydrogen Bonds in a “Proton Sponge” Complex
The charge density distribution in crystals of the 1,2-dichloro hydrogen maleate salt formed by 1,8-bis(dimethylamino)naphthalene (DMAN) has been obtained by high-resolution X-ray and neutronExpand
Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol
Abstract HF and generalized gradient approximation density functional calculations at the BP and B3P levels, supplemented with a series of basis sets of increasing quality, are presented for theExpand
Radicals as hydrogen bond acceptors
The ability of carbon radicals to act as hydrogen bond acceptors has been evaluated using ab initio theoretical methods. A hybrid Hartree-Fock Density Functional Theory based method (B3LYP),Expand