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@article{1219056,
author = {Novák, Martin and Foroutannejad, Cina and Marek, Radek},
article_location = {Cambridge},
article_number = {9},
doi = {http://dx.doi.org/10.1039/C4CP05532B},
keywords = {halogen bond; bifurcated; electron deformation density; delocalization index; natural bond orbitals},
language = {eng},
issn = {1463-9076},
journal = {Physical Chemistry Chemical Physics},
title = {Asymmetric Bifurcated Halogen Bonds},
url = {http://dx.doi.org/10.1039/C4CP05532B},
volume = {17},
year = {2015}
}
TY - JOUR
ID - 1219056
AU - Novák, Martin - Foroutannejad, Cina - Marek, Radek
PY - 2015
TI - Asymmetric Bifurcated Halogen Bonds
JF - Physical Chemistry Chemical Physics
VL - 17
IS - 9
SP - 6440-6450
EP - 6440-6450
PB - Royal Society of Chemistry
SN - 14639076
KW - halogen bond
KW - bifurcated
KW - electron deformation density
KW - delocalization index
KW - natural bond orbitals
UR - http://dx.doi.org/10.1039/C4CP05532B
L2 - http://dx.doi.org/10.1039/C4CP05532B
N2 - Halogen bonding (XB) is being extensively explored for its potential use in advanced materials and drug design. Despite a significant progress in describing this interaction by theoretical and experimental methods, the chemical nature remains somewhat elusive and, it seems to vary with selected system. In this work we present a detailed DFT analysis of three-center asymmetric halogen bond (XB) formed between dihalogen molecules and variously 4-substituted 1,2-dimethoxybenzene. The energy decomposition, orbital, and electron density analyses suggest that the contribution of electrostatic stabilization is comparable with that of non-electrostatic factors. Both terms increase parallel with increasing the negative charge of the electron donor molecule in our model systems. Depending on the orientation of the dihalogen molecules, this bifurcated interaction may be classified as ‘sigma-hole – lone pair’ or ‘sigma-hole – pi’ halogen bonds. Arrangement of the XB investigated here deviates significantly from a recent IUPAC definition of XB and, in analogy to the hydrogen bonding, term bifurcated halogen bond (BXB) seems to be appropriate for this type of interaction.
ER -
NOVÁK, Martin, Cina FOROUTANNEJAD a Radek MAREK. Asymmetric Bifurcated Halogen Bonds. \textit{Physical Chemistry Chemical Physics}. Cambridge: Royal Society of Chemistry, 2015, roč.~17, č.~9, s.~6440-6450. ISSN~1463-9076. Dostupné z: https://dx.doi.org/10.1039/C4CP05532B.
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