Is it possible to extend the Cahn-Ingold-Prelog priority rules to supramolecular structures and coordination compounds using lone pairs?

2016 ◽  
Vol 38 (6) ◽  
Author(s):  
José Elguero
Keyword(s):  
Coordination Compounds ◽  
Supramolecular Structures ◽  
Priority Rules ◽  
Lone Pairs

AbstractIn the Abstract of an article we published in

Supramolecular structures of metronidazole and its copper(II), cobalt(II) and zinc(II) coordination compounds

2002 ◽  
Vol 91 (1) ◽  
pp. 339-348 ◽  
Author(s):  
Nadeshda Galván-Tejada ◽  
Sylvain Bernès ◽  
Silvia E. Castillo-Blum ◽  
Heinrich Nöth ◽  
Ramon Vicente ◽  
...  
Keyword(s):  
Coordination Compounds ◽  
Supramolecular Structures

Lead(II) supramolecular structures formed through a cooperative influence of the hydrazinecarbothioamide derived and ancillary ligands

CrystEngComm ◽  
2021 ◽  
Author(s):  
Isabel Garcia-Santos ◽  
Alfonso Castineiras ◽  
Ghodrat Mahmoudi ◽  
Maria G. Babashkina ◽  
Ennio Zangrando ◽  
...  
Keyword(s):  
Coordination Compounds ◽  
Supramolecular Structures ◽  
Ancillary Ligands ◽  
Self Assembling

In this work we report on new heteroleptic coordination compounds [Pb2(LI)2](NO3)2∙2MeOH (1), [Pb2(LII)2](NO3)2 (2), [Pb2(LIII)2](NO3)2∙MeOH∙H2O (3) and [Pb2(LIII)2(H2O)](NCS)2 (4), which were obtained through self-assembling of 2-(amino(pyridin-2-yl)methylene)hydrazine-1-carbothioamide (HLI), 2-(amino(pyrazin-2-yl)methylene)hydrazine-1-carbothioamide (HLII) or...

New fluorescent compounds based on zinc thiocyanate: influence of structure on spectral properties

2017 ◽  
Vol 73 (12) ◽  
pp. 1144-1150 ◽  
Author(s):  
Marcin Swiatkowski ◽  
Rafal Kruszynski
Keyword(s):  
Ir Spectroscopy ◽  
Coordination Compounds ◽  
Spectral Properties ◽  
Supramolecular Structures ◽  
Vibration Frequencies ◽  
Violet Light ◽  
Thiosemicarbazone Ligand ◽  
Stretching Vibration ◽  
Zinc Coordination ◽  
Fluorescent Compounds

New coordination compounds based on zinc thiocyanate, namely (acetone thiosemicarbazone-κ2 N 1,S)bis(isothiocyanato-κN)zinc(II) monohydrate, [Zn(NCS)2(C4H9N3S)]·H2O, (I), and diaquatetrakis(urea-κO)zinc(II) tetrakis(isothiocyanato-κN)zinc(II), [Zn(CH4N2O)4(H2O)2][Zn(NCS)4], (II), were synthesized and studied by UV–Vis, fluorescence and IR spectroscopy. Coordination salt (II) forms a rare system composed of two different coordination units of the same metal and it is the first example of a compound with two completely different zinc coordination units, of which one contains a tetrakis(urea)zinc unit. Both (I) and (II) possess fluorescence properties and produce blue and green emissions, respectively, upon irradiation with violet light. The spectral properties were correlated with the observed molecular and supramolecular structures. The acetone thiosemicarbazone ligand of (I) exhibits (upon coordination) red shifts of bands corresponding to N=C and C=S stretching vibration frequencies, which is not typical for chelating molecules.

On the reliability of volume-based thermodynamics for inorganic-organic salts and coordination compounds with uncharged ligands

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Coordination Compound ◽  
Coordination Compounds ◽  
Formation Enthalpy ◽  
Lattice Energy ◽  
Chemical Hardness ◽  
Acid Anion ◽  
Organic Salts ◽  
Density Values ◽  
Lattice Energies

In the present work, the reliability of the volume-based thermodynamics (VBT) methods in the calculation of lattice energies is investigated by applying the “traditional” Kapustinskii equation [8], as well as Glasser-Jenkins [3] and Kaya [5] equations to calculate the lattice energies for Na, K and Rb pyruvates [9-11] as well as for the coordination compound [Bi(C<sub>7</sub>H<sub>5</sub>O<sub>3</sub>)<sub>3</sub>C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>] [17] (in which C<sub>12</sub>H<sub>8</sub>N<sub>2</sub> = 1,10 phenathroline and C<sub>7</sub>H<sub>5</sub>O<sub>3</sub><sup>-</sup>= <i>o</i>-hyddroxybenzoic acid anion). As comparison, the lattice energies are also calculated using formation enthalpy values for sodium pyrivate and [Bi(C<sub>7</sub>H<sub>5</sub>O<sub>3</sub>)<sub>3</sub>C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>]. For the pyruvates, is verified that none of the considered approach, Kapustinskii, Glasser, Kaya or density, provides values that agrees in an acceptable % difference, with the lattice energy values calculated from the formation enthalpy values. However, it must be pointed out that Kaya approach, with deals with a chemical hardness approach is the better one for such kind of inorganic-organic salts. Based on data obtained for [Bi(C<sub>7</sub>H<sub>5</sub>O<sub>3</sub>)<sub>3</sub>C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>] is concluded that the only one VBT method that provides reliable lattice energies for compounds with bulky uncharged ligands is that one based on density values (derived by Glasser-Jenkins).

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