Molecular electrostatics for probing lone pair–π interactions

2013 ◽  
Vol 15 (42) ◽  
pp. 18401 ◽  
Author(s):  
Neetha Mohan ◽  
Cherumuttathu H. Suresh ◽  
Anmol Kumar ◽  
Shridhar R. Gadre
Keyword(s):  
Lone Pair ◽  
Π Interactions ◽  
Molecular Electrostatics

scholarly journals Lone pair⋯π interactions involving carbonyl π-systems: Experimental and theoretical study of the complexes of COF2 and COFCl with dimethyl ether

2016 ◽  
Vol 476 ◽  
pp. 1-8 ◽  
Author(s):  
Yannick Geboes ◽  
Frank De Proft ◽  
Wouter A. Herrebout
Keyword(s):  
Dimethyl Ether ◽  
Theoretical Study ◽  
Lone Pair ◽  
Π Interactions

2-Pyridylcyanoxime-NiIIClusters with Unusual Topologies: Lone-Pair-π Interactions and Magnetic Properties

2014 ◽  
Vol 2014 (31) ◽  
pp. 5443-5450 ◽  
Author(s):  
Albert Escuer ◽  
Jordi Esteban ◽  
Júlia Mayans ◽  
Mercè Font-Bardia
Keyword(s):  
Magnetic Properties ◽  
Lone Pair ◽  
Π Interactions

scholarly journals Crystal structure of poly[[[μ4-5-(9H-carbazol-9-yl)isophthalato][μ3-5-(9H-carbazol-9-yl)isophthalato]bis(dimethylformamide)(methanol)dizinc] dimethylformamide monosolvate]

2015 ◽  
Vol 71 (8) ◽  
pp. m152-m153 ◽  
Author(s):  
Liubov M. Lifshits ◽  
Charles Campana ◽  
Jeremy K. Klosterman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Solvent Molecule ◽  
Lone Pair ◽  
Π Interactions ◽  
Carboxylate Groups ◽  
Medium Strength ◽  
Secondary Building Units ◽  
Coordination Spheres

The structure of the polymeric title compound, {[Zn2(C20H11NO4)2(C3H7NO)2(CH3OH)]·C3H7NO}n, comprises carbazolylisophthalate moieties connecting dimetallic tetracarboxylate zinc secondary building units (SBUs) parallel to [100] and [010], leading to a layer-like arrangement parallel to (001). Each SBU consists of two Zn atoms in slightly distorted tetrahedral and octahedral coordination environments [Zn...Zn = 3.5953 (6) Å]. Three carboxylate groups bridge the two Zn atoms in a μ2-O:O′ mode, whereas the fourth coordinates through a single carboxylate O atom (μ1-O). The O atoms of two dimethylformamide (DMF) and one methanol molecule complete the Zn coordination spheres. The methanol ligand interacts with the noncoordinating DMF moleculeviaan O—H...O hydrogen bond of medium strength. Carbazoles between the layers interdigitate through weak C—H....π interactions to form a laminar solid stacked along [010]. Two kinds of C—H...π interactions are present, both with a distance of 2.64 Å, between the H atoms and the centroids, and a third C—H...π interaction, where the aromatic H atom is located above the carbazole N-atom lone pair (H...N = 2.89 Å). Several C—H...O interactions occur between the coordinating DMF molecule, the DMF solvent molecule, and ligating carboxylate O atoms.

Reversible stimulus-responsive coordination polymers mainly involving conversion between the lone-pair–π and cation–π interactions

2020 ◽  
Vol 73 (5) ◽  
pp. 854-866
Author(s):  
Qing-Qing Yan ◽  
Bin Li ◽  
Wei-Peng Jiang ◽  
Ying-Bo Xu ◽  
Zhi-Qiang Xu ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Lone Pair ◽  
Π Interactions ◽  
Stimulus Responsive

Mutual influence of parallel, CH/O, OH/π and lone pair/π interactions in water/benzene/water system

2013 ◽  
Vol 1018 ◽  
pp. 59-65 ◽  
Author(s):  
Dušan P. Malenov ◽  
Goran V. Janjić ◽  
Dušan Ž. Veljković ◽  
Snežana D. Zarić
Keyword(s):  
Mutual Influence ◽  
Water System ◽  
Lone Pair ◽  
Π Interactions

Molecular Barrel by a Hooping Strategy: Synthesis, Structure, and Selective CO2 Adsorption Facilitated by Lone Pair−π Interactions

2017 ◽  
Vol 139 (2) ◽  
pp. 635-638 ◽  
Author(s):  
Qi-Qiang Wang ◽  
Na Luo ◽  
Xu-Dong Wang ◽  
Yu-Fei Ao ◽  
Yi-Fan Chen ◽  
...  
Keyword(s):  
Co2 Adsorption ◽  
Lone Pair ◽  
Π Interactions

scholarly journals Competition of C(sp2)–X···O Halogen Bonding and Lone Pair···π Interactions: Cryospectroscopic Study of the Complexes of C2F3X (X = F, Cl, Br, and I) and Dimethyl Ether

2014 ◽  
Vol 119 (11) ◽  
pp. 2502-2516 ◽  
Author(s):  
Yannick Geboes ◽  
Nick Nagels ◽  
Balazs Pinter ◽  
Frank De Proft ◽  
Wouter A. Herrebout
Keyword(s):  
Dimethyl Ether ◽  
Lone Pair ◽  
Halogen Bonding ◽  
Π Interactions

Halide Recognition by Tetraoxacalix[2]arene[2]triazine Receptors: Concurrent Noncovalent Halide-π and Lone-pair-π Interactions in Host-Halide-Water Ternary Complexes

2008 ◽  
Vol 120 (39) ◽  
pp. 7595-7598 ◽  
Author(s):  
De-Xian Wang ◽  
Qi-Yu Zheng ◽  
Qi-Qiang Wang ◽  
Mei-Xiang Wang
Keyword(s):  
Lone Pair ◽  
Ternary Complexes ◽  
Π Interactions

scholarly journals Lone pair···π interactions involving an aromatic π-system: Complexes of hexafluorobenzene with dimethyl ether and trimethylamine

2016 ◽  
Vol 647 ◽  
pp. 26-30 ◽  
Author(s):  
Yannick Geboes ◽  
Frank De Proft ◽  
Wouter A. Herrebout
Keyword(s):  
Dimethyl Ether ◽  
Lone Pair ◽  
Π Interactions
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