Gas-phase CT-stabilized Ag(I) and Zn(II) metal–organic complexes – Experimental versus theoretical study

Lamshöft, Marc; Storp, Jürgen; Ivanova, Bojidarka; Spiteller, Michael

doi:10.1016/j.poly.2011.07.003

Cited by 26 publications

(6 citation statements)

References 111 publications

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“…Transition-metal ions can be an important source of magnetic moments, and when connected through proper bridging ligands, superexchange interactions can take place (Konar et al, 2005). Parallel to the development of organic electro-optical (EO) and non-linear optical (NLO) materials [Lamsho ¨ft et al, (2011)], a subject of great interest comprises metal-organic chromophores.…”

Section: Chemical Contextmentioning

confidence: 99%

Synthesis, crystal structure and Hirshfeld surface analysis of bis[4-(2-aminoethyl)morpholine-κ² N,N′]diaquanickel(II) dichloride

Chidambaranathan¹,

Sivaraj²,

Vijayamathubalan³

et al. 2023

Acta Cryst E

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The title coordination compound, [Ni(C6H14N2O)2(H2O)2]Cl2, was synthesized by mixing 4-(2-aminoethyl)morpholine and nickel chloride in double-distilled water. The asymmetric unit comprises one half of an NiII cation (located on an inversion centre), one 4-(2-aminoethyl)morpholine ligand, one coordinated water molecule and one chloride ion outside the metal coordination sphere. The nickel ion is in a octahedral environment of the N4O2 type, coordinating four N atoms from two 4-(2-aminoethyl)morpholine ligands and two trans-located O atoms from two water molecules. The morpholine ligand was found disordered over two positions with a site occupancy ratio of 0.708 (8):0.292 (8). The crystal structure is consolidated by N—H...Cl, N—H...O, C—H...Cl and C—H...O hydrogen bonds. Hirshfeld surface analysis confirms that van der Waals interactions are prevalent in the crystal packing of the synthesized complex.

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Section: Chemical Contextmentioning

confidence: 99%

Synthesis, crystal structure and Hirshfeld surface analysis of bis[4-(2-aminoethyl)morpholine-κ² N,N′]diaquanickel(II) dichloride

Chidambaranathan¹,

Sivaraj²,

Vijayamathubalan³

et al. 2023

Acta Cryst E

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“…Of the reported dihydrates, only the Zn analog appears to have the same structure as (I) based on the space group and unit-cell dimensions. According to the deposited CIF, only a few of the water H atoms were included in the model and only a cursory description of the extended structure is provided in the paper (Lamsho ¨ft et al, 2011). Thus, (I) represents the first complete structure determination of this dihydrate variant.…”

Section: Figurementioning

confidence: 99%

Crystal structures of two new divalent transition-metal salts of carboxybenzenesulfonate anions

et al. 2022

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Hexaaquanickel(II) bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate, [Ni(H2O)6][C6H3(CO2H)(OH)SO3]2·2H2O, (I), crystallizes in the triclinic space group P\overline{1} with the nickel(II) aqua complexes on centers of inversion. The carboxylate group is protonated and neither it nor the sulfonate group is involved in direct coordination to the metal ions. The structure consists of alternating layers of inorganic cations and organic anions linked by O—H...O hydrogen bonds that also include non-coordinated water molecules of crystallization. The first-row divalent transition-metal salts of this anion are reported as both dihydrates and tetrahydrates, with two distinct structures for the dihydrates that are both layered but differ in the hydrogen-bonding pattern. Compound (I) represents the second known example of one of these structures. Hexaaquacobalt(II) bis(3-carboxybenzenesulfonate) dihydrate, [Co(H2O)6][C6H4(CO2H)SO3]2·2H2O, (II), also crystallizes in triclinic P\overline{1} with the cobalt(II) aqua complexes on centers of inversion. The structure is also built of alternating layers of complex cations and organic anions without direct coordination to the metal by the protonated carboxylate or unprotonated sulfonate groups. A robust O—H...O hydrogen-bonding network involving primarily the coordinated and non-coordinated water molecules and sulfonate groups directs the packing. This is the first reported example of a divalent transition-metal salt of the 3-carboxybenzenesulfonate anion.

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“…The coordination metal-oranic complex species of type tetrachlorozinc(II) dianion with bis(2-hydroxy-quinolinium) (1) and 2-morpholinium-4-yl-ethylammonium (2) counterions were synthesized according to [55]. The monitoring of the reactions has been carried out by UV-VIS spectroscopy.…”

Section: Synthesismentioning

confidence: 99%

“…The monitoring of the reactions has been carried out by UV-VIS spectroscopy. The 3D molecular structures determined crystallographically of analytes (1) and (2) can be found in [55].…”

Section: Synthesismentioning

confidence: 99%

Electrospray ionization mass spectrometric solvate cluster and multiply charged ions: a stochastic dynamic approach to 3D structural analysis

Ivanova

Spiteller

2020

SN Appl. Sci.

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The data analyzed in this paper are on quantitative and 3D structural determination of ionic ensembles and multiply charged solvates ions of type [(Cl)(H 2 O) x (H 3 O) y (CH 3 CN) z ] + , [(Cl)(O 2) x (CH 3 OH) y (NH 4) z ] + , [(O 2) x (H 2 O)(H 3 O)(CH 3 CN)] + n and [(Cl) (H 2 O) 2 (H 3 O)(CH 3 CHN 2)] + observable under electrospray ionization conditions in presence of Zn II-ion containing metalorganics, where x = y = z = 1-3 are the number of molecules, respectively, ions participating into each of the interacting ensemble, while "n" denotes the number of interacting ensembles forming the more complex ionic clusters. The major theoretical problem we have to deal with is the applicability of our more recently developed stochastic dynamic concept and formulas connecting among the mass spectrometric variable intensity, the so-called stochastic dynamic diffusion parameters (D SD), the temperature (T) and the analyte concentration in solution to such challenging molecular/ionic systems from the perspective of molecular structure. The D SD parameters of analyte ions correlate linearly with the socalled quantum chemical diffusion parameters (D QC) according to the Arrhenius's theory. The work has demonstrated persuasively that these equations are capable of providing reliable analytical information about so complex ensembles of interacting species. It shows their significant advantages as analytical approaches, amongst other rival concepts, to quantify the mass spectrometric outcome intensity highly accurately, selectively, precisely and sensitively. The thermodynamics parameters of common reactions of the following ionic species observable under electrospray ionization experimental conditions of some tetrachlrozinc(II) complex ions of metal-organics are examined. These are the ions [(Cl) (H 2 O)(H 3 O) 2 (CH 3 CN) 3 ] + (m/z 214/216), [(Cl)(H 2 O)(H 3 O) 2 (CH 3 CN) 2 ] + (m/z 173/175), [(Cl)(H 2 O) 2 (H 3 O) 2 (CH 3 CN)] + (m/z 150/152), [(Cl)(H 2 O)(H 3 O) 2 (CH 3 CHNH] + (m/z 134/136,) [(Cl)(H 2 O) 2 (H 3 O)(CH 3 CHNH 2 ] + , [(Cl)(H 2 O)(H 3 O) 2 (CH 3 CN] + (m/z 132/134,) [(Cl) (H 2 O) 2 (H 3 O) 2 (CH 3 CN] + (m/z 183/185), [(CH 3 OH)(H 2 O) 5 (NH 4)(CH 3 CN) 3 ] + 3 (m/z 263,) and [(CH 3 OH)(H 2 O)(H 3 O)(CH 3 CN)] + 31 (m/z 110,) respectively.

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Gas-phase CT-stabilized Ag(I) and Zn(II) metal–organic complexes – Experimental versus theoretical study

Cited by 26 publications

References 111 publications

Synthesis, crystal structure and Hirshfeld surface analysis of bis[4-(2-aminoethyl)morpholine-κ² N,N′]diaquanickel(II) dichloride

Synthesis, crystal structure and Hirshfeld surface analysis of bis[4-(2-aminoethyl)morpholine-κ² N,N′]diaquanickel(II) dichloride

Crystal structures of two new divalent transition-metal salts of carboxybenzenesulfonate anions

Electrospray ionization mass spectrometric solvate cluster and multiply charged ions: a stochastic dynamic approach to 3D structural analysis

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Gas-phase CT-stabilized Ag(I) and Zn(II) metal–organic complexes – Experimental versus theoretical study

Cited by 26 publications

References 111 publications

Synthesis, crystal structure and Hirshfeld surface analysis of bis[4-(2-aminoethyl)morpholine-κ2 N,N′]diaquanickel(II) dichloride

Synthesis, crystal structure and Hirshfeld surface analysis of bis[4-(2-aminoethyl)morpholine-κ2 N,N′]diaquanickel(II) dichloride

Crystal structures of two new divalent transition-metal salts of carboxybenzenesulfonate anions

Electrospray ionization mass spectrometric solvate cluster and multiply charged ions: a stochastic dynamic approach to 3D structural analysis

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Product

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Synthesis, crystal structure and Hirshfeld surface analysis of bis[4-(2-aminoethyl)morpholine-κ² N,N′]diaquanickel(II) dichloride

Synthesis, crystal structure and Hirshfeld surface analysis of bis[4-(2-aminoethyl)morpholine-κ² N,N′]diaquanickel(II) dichloride