Comparison of halogen bonds in M − X ⋯ N contacts (M=C, Si, Ge and X=Cl, Br)
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2660-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2660-y | ||
| 245 | 0 | 0 | |a Comparison of halogen bonds in M − X ⋯ N contacts (M=C, Si, Ge and X=Cl, Br) |h [Elektronische Daten] |c [Hossein Jahromi, Kiamars Eskandari, Azam Alizadeh] |
| 520 | 3 | |a The halogen bonds (XB) formed between some Si−X- and Ge−X- (X is Cl and Br) containing molecules and NCH (as a Lewis base) have been investigated and compared with C−X⋯N halogen bond. Although, in all cases, the existence of a positive electrostatic potential (σ-hole) along the extension of M−X was responsible for halogen bond formation, multipole expansion of electrostatic potential reveals that these positive potentials originate from different atomic multipole moments. Indeed, in addition to the monopole moment of M atoms, the quadrupole moment of X in C−X molecules, the dipole moment of the halogen in Si−X molecules and both the dipole and quadrupole moments of X in Ge−X molecules are mainly responsible for the existence of the σ-hole along the extension of the M−X bond. From a different point of view, the distribution of the Laplacian of electron density shows that all the studied M−X⋯N halogen bonds can be regarded as "lump-hole” interactions; a region of charge depletion (hole) in the valence shell charge concentration (VSCC) of the halogen atom interacts with a region of charge concentration (lump) in the VSCC of nitrogen and forms a halogen bond. On the other hand, interacting quantum atoms (IQA) analysis of atomic energies indicates that, in contrast to C−X⋯N contacts, in which the interaction between halogen and nitrogen is attractive, there is a net repulsive interaction between X and N in Si−X⋯N and Ge−X⋯N complexes. Indeed, the attraction between Si/Ge and nitrogen is mainly responsible for the formation of these halogen bonds. Graphical Abstract Contour map of the Laplacian of the electron density (∇2 ρ) of FCGeBr. The arrow indicates the hole in the valence shell charge concentration of bromine | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Noncovalent interaction |2 nationallicence | |
| 690 | 7 | |a Halogen bond |2 nationallicence | |
| 690 | 7 | |a QTAIM |2 nationallicence | |
| 690 | 7 | |a IQA |2 nationallicence | |
| 690 | 7 | |a Silicon |2 nationallicence | |
| 690 | 7 | |a Germanium |2 nationallicence | |
| 700 | 1 | |a Jahromi |D Hossein |u Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran |4 aut | |
| 700 | 1 | |a Eskandari |D Kiamars |u Department of Chemistry, Isfahan University of Technology, 84156-83111, Isfahan, Iran |4 aut | |
| 700 | 1 | |a Alizadeh |D Azam |u Department of Chemistry, Damghan University, Damghan, Iran |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-9 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2660-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2660-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jahromi |D Hossein |u Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Eskandari |D Kiamars |u Department of Chemistry, Isfahan University of Technology, 84156-83111, Isfahan, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Alizadeh |D Azam |u Department of Chemistry, Damghan University, Damghan, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-9 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | ||