Diversity of carboxylate binding in a new tetranuclear zinc cluster: correlation between spectroscopic investigations and carboxylate binding modes

Patra, Anirban; Sen, Tushar Kanti; Bhattacharyya, Rangeet; Mandal, Swadhin K.; Bera, Manindranath

doi:10.1039/c2ra01317g

Cited by 21 publications

(9 citation statements)

References 57 publications

(29 reference statements)

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“…It is not possible, however, to distinguish in this case between the chemically equivalent but crystallographically inequivalent “floating” ligands present in the lattice. Such differentiations between different carboxylate binding modes have been observed previously by 13 C CP/MAS NMR for zinc clusters. , …”

Section: Results and Discussionsupporting

confidence: 83%

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Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy

Burgess

Leclerc

et al. 2013

J. Phys. Chem. A

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We report on the (25)Mg solid-state nuclear magnetic resonance (NMR) characterization of a series of magnesium complexes featuring Mg(2+) ions in organic coordination environments. Six compounds have been synthesized with benzoate and salicylate ligands, which are typically used as linkers in metal organic frameworks (MOFs). The use of ultrahigh-field solid-state NMR has revealed a relatively large range of values for the (25)Mg quadrupolar coupling constant, CQ((25)Mg), in these compounds. In contrast to some previously studied inorganic Mg(2+) complexes, the values of CQ((25)Mg) in organic Mg(2+) complexes are well rationalized by the degree of octahedral strain of the "MgO6" coordination polyhedra. (13)C and (25)Mg isotropic chemical shifts were also found to be sensitive to the binding mode of the carboxylate ligands. The experimental findings are corroborated by gauge-including projector-augmented-wave (GIPAW) density functional theory (DFT) computations, and these have allowed for an interpretation of the experimentally observed trend in the CQ((25)Mg) values and for the visualization of the EFG tensor principal components with respect to the molecular structure. These new insights may prove to be valuable for the understanding and interpretation of (25)Mg NMR data for Mg(2+) ions in organic binding environments such as those found in MOFs and protein-divalent metal binding sites.

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Section: Results and Discussionsupporting

confidence: 83%

“…Such differentiations between different carboxylate binding modes have been observed previously by 13 C CP/MAS NMR for zinc clusters. 61,62 Experimental 25 Mg SSNMR of Magnesium Aryl Carboxylates. Presented in Figure 3 are the 25 Mg MAS NMR spectra of the magnesium aryl carboxylates considered in this work.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy

Burgess

Leclerc

et al. 2013

J. Phys. Chem. A

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“…Zinc carboxylates are of great interest owing to their role in biochemical systems, catalysis, and material chemistry [16]. This can be accredited to the versatility of the RCOO À moiety and the wide range of coordination modes that it can adopt.…”

Section: Introductionmentioning

confidence: 99%

New zinc(II) complexes of the Non-steroidal Anti-Inflammatory Drug (indomethacin) and various nitrogen donor ligands. Synthesis, characterization and biological activity

Jabali

Ali

2016

Polyhedron

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“…The difference between asymmetric and symmetric carboxylate stretching [Δ = ν as (COO – ) – ν s (COO – )] is often used for the correlation of IR spectra with metal carboxylate based complexes. According to the calculations, Δ = 283 cm –1 corresponds well with the monodentate mode of binding of the carboxylate group of L1 to the Cu 2+ ion. The bands at 1530 and 1038 cm –1 are assigned for vibrations of –NO 2 and C–O groups, respectively.…”

Section: Resultsmentioning

confidence: 54%

A Combined Theoretical Calculation and Hirshfeld Surface Analysis of Cooperative Non‐covalent Interactions in the Crystal Packing in [Cu(L1)₂(EDA)]

Mudsainiyan

Pandey

2017

Zeitschrift anorg allge chemie

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The monomeric complex [Cu(L1)2(EDA)] (I) [L1 = 2,4‐dinitrobenzoic acid, EDA = ethylenediamine), was solved in orthorhombic space group (Pbca) and characterized by elemental analysis, IR spectroscopy, powder XRD analysis, and single‐crystal X‐ray crystallography, in addition to photoluminescence and thermal stability investigation. The Cu2+ ion is connecting with two L1 through monodentate mode of coordination and two nitrogen atoms from EDA. I is associated through cooperative non‐covalent interactions, which are also responsible for the strengthening of the molecular assembly and organize it into a supramolecular 2D motif. Hirshfeld surface analysis was also applied to investigate the cooperative non‐covalent supramolecular interactions and the results were compared with the single‐crystal X‐ray diffraction data. To get clear insights into the both species, electronic properties such as HOMO‐LUMO, electronic chemical potential and other derived parameters were also highlighted using DFT calculations at M06‐2X/ 6‐31G** level of theory. The observed photoluminescence of complex I arises mainly from an excited LLCT state with small MLCT contributions (from Cu2+ to the unoccupied p orbital of L1). The presented work exhibits another example of the utility and prosperity of such kinds of subtle information and features especially, and for complex I at molecular level, generally.

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Diversity of carboxylate binding in a new tetranuclear zinc cluster: correlation between spectroscopic investigations and carboxylate binding modes

Cited by 21 publications

References 57 publications

Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy

Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy

New zinc(II) complexes of the Non-steroidal Anti-Inflammatory Drug (indomethacin) and various nitrogen donor ligands. Synthesis, characterization and biological activity

A Combined Theoretical Calculation and Hirshfeld Surface Analysis of Cooperative Non‐covalent Interactions in the Crystal Packing in [Cu(L1)₂(EDA)]

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Diversity of carboxylate binding in a new tetranuclear zinc cluster: correlation between spectroscopic investigations and carboxylate binding modes

Cited by 21 publications

References 57 publications

Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through 25Mg Solid-State NMR Spectroscopy

Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through 25Mg Solid-State NMR Spectroscopy

New zinc(II) complexes of the Non-steroidal Anti-Inflammatory Drug (indomethacin) and various nitrogen donor ligands. Synthesis, characterization and biological activity

A Combined Theoretical Calculation and Hirshfeld Surface Analysis of Cooperative Non‐covalent Interactions in the Crystal Packing in [Cu(L1)2(EDA)]

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Product

Resources

About

Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy

Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy

A Combined Theoretical Calculation and Hirshfeld Surface Analysis of Cooperative Non‐covalent Interactions in the Crystal Packing in [Cu(L1)₂(EDA)]