dc.contributor.author |
Biswas, Apurba
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dc.contributor.author |
Estarellas Martín, Carolina
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dc.contributor.author |
Frontera Beccaria, Antonio
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dc.contributor.author |
Ballester Balaguer, Pablo José
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dc.contributor.author |
Drew, Michael G. B.
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dc.contributor.author |
Gamez, Patrick
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dc.contributor.author |
Ghosh, Ashutosh
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dc.date.accessioned |
2018-10-05T11:39:36Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/147973 |
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dc.description.abstract |
[eng] Reaction of [Cu(pic)2]·2H2O (where pic stands for 2-picolinato) with 2-({[2- (dimethylamino)ethyl]amino}methyl)phenol (HL1) produces the square-pyramidal complex [CuL1(pic)] (1), which crystallizes as a conglomerate (namely a mixture of optically pure crystals) in the Sohncke space group P212121. The use of the methylated ligand at the benzylic position, i.e. (¡)-2-(1-{[2-(dimethylamino)ethyl]amino}ethyl)phenol (HL2), yields the analogous five-coordinate complex [CuL2(pic)] (2) that crystallizes as a true racemate (namely the crystals contain both enantiomers) in the centrosymmetric space group P21/c. Density functional theory (DFT) calculations indicate that the presence of the methyl group indeed leads to a distinct crystallization behaviour, not only by intramolecular steric effects, but also because its involvement in non-covalent C-H···pi and hydrophobic intermolecular contacts appears to be an important factor contributing to the crystal-lattice (stabilizing) energy of 2. |
en |
dc.format |
application/pdf |
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dc.relation.isformatof |
Versió postprint del document publicat a: |
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dc.relation.ispartof |
Crystengcomm, 2012, vol. 14, num. 18, p. 5854-5861 |
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dc.rights |
(c) Biswas, Apurba et al., 2012 |
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dc.subject.classification |
54 - Química |
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dc.subject.other |
54 - Chemistry. Crystallography. Mineralogy |
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dc.title |
Effect of a methyl group on the spontaneous resolution of a square-pyramidal coordination compound: crystal packing and conglomerate formation |
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dc.type |
info:eu-repo/semantics/article |
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dc.type |
info:eu-repo/semantics/acceptedVersion |
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dc.date.updated |
2018-10-05T11:39:37Z |
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dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
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dc.embargo |
2075-01-01 |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
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