Fabrication of two supramolecular self-assemblies of Mn(II)-dicarboxylates with trans-4,4′-azobispyridine: Analysis of H-bonding interactions with Hirshfeld surfaces and DFT calculations

Dey, Rajdip; Bhattacharya, Biswajit; Mondal, Pradip Kumar; Mondal, Rajarshi; Ghoshal, Debajyoti

doi:10.1016/j.molstruc.2014.02.059

Cited by 5 publications

(3 citation statements)

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“…For optimization studies, B3LYP/631-G basis set has been employed using Gaussian 09 program (Bukowicki et al, 2014;Dey et al, 2014). The optimized structure of receptor 3 has nearly planar geometry, and electronegative atoms (N17, N18, O29 and O31) form a pseudocavity for capturing of metal ion (Figure 7).…”

Section: Resultsmentioning

confidence: 99%

Pyrrole‐coupled salicylimine‐based fluorescence “turn on” probe for highly selective recognition of Zn²⁺ ions in mixed aqueous media: Application in living cell imaging

Bhosale

Fegade

Bondhopadhyay

et al. 2015

J of Molecular Recognition

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Cation sensing behaviour of a pyrrole-based derivative (2-hydroxyl 3 methyl 6 isopropyl benzaldehyde}-3,4-dimethyl-1H-pyrrole-2-carbohydrazide (receptor 3) has been explored and is found to be selective towards Zn(2+) over a variety of tested cations. The receptor 3 has shown high selectivity and sensitivity towards Zn(2+) over the other alkali, alkaline earth and transition metal ions. In the presence of Zn(2+), absorption band of receptor 3 has shown the red shift. The sensing behaviour has been suggested to continue via enhancement process which has further been supported by UV-vis absorption and theoretical density functional theory (DFT) calculations indicating the formation of a 1:1 complex between the pyrrole based receptor 3 and Zn(2+). The present work is presenting a highly selective dual channel colorimetric sensor for zinc with great sensitivity. The developed sensor was successfully applied to image intracellular Zn(2+) in living cells.

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Section: Resultsmentioning

confidence: 99%

Pyrrole‐coupled salicylimine‐based fluorescence “turn on” probe for highly selective recognition of Zn²⁺ ions in mixed aqueous media: Application in living cell imaging

Bhosale

Fegade

Bondhopadhyay

et al. 2015

J of Molecular Recognition

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“…All geometries were fully optimized without any constraint at the B3LYP/6-311++G(d,p) level of theory with use of the Gaussian 03 suite of programs [23]. This functional has shown excellent performance in the calculation of structures [24,25] and topological properties of hydrogen-bonded complexes [25][26][27][28], especially in structures with highly directional interactions [29,30]. The minimum energy nature of the optimized structures was verified by vibrational frequency analysis.…”

Section: Computational Detailsmentioning

confidence: 99%

Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study

2016

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The melamine (M)/cyanuric acid (CA) supramolecular system is perhaps one of the most exploited in the field of self-assembly because of the high complementarity of the components. However, it is necessary to investigate further the factors involved in the assembly process. In this study, we analyzed a set of 13 M n /CA m clusters (with n , m = 1, 2, 3), taken from crystallographic data, to characterize the nature of the hydrogen bonds involved in the self-assembly of these components as well as to provide greater understanding of the phenomenon. The calculations were performed at the B3LYP/6-311++G(d,p) and ω-B97XD (single point) levels of theory, and the interactions were analyzed within the framework of the quantum theory of atoms in molecules and by means of molecular electrostatic potential maps. Our results show that the stablest structure is the rosette-type motif and the aggregation mechanism is governed by a combination of cooperative and anticooperative effects. Our topological results explain the polymorphism in the self-assembly of coadsorbed monolayers of M and CA. Graphical abstract The aggregation steps of the melamine-cyanuric co-crystal is driven by a hydrogen-bonded network which is governed by a complex combination of cooperative and anticooperative effects.

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“…The concept covers a vast area, but it can be briefly defined as a branch of chemistry that studies the chemical, physical, and biological characteristics of the chemical species called supramolecules. These entities are formed by molecules that are held together through non-covalent interactions [5], such as hydrogen bonds [6,7] (HBs), halogen bonds [8,9] (XBs), and coordination interactions [10,11] to name some of the main intermolecular forces.…”

Section: Introductionmentioning

confidence: 99%

Intermolecular perturbation in the self-assembly of melamine

et al. 2016

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charge density descriptors were used to evaluate the aromaticity of M in each complex. Results show that the hydrogen and halogen (XBs) bond interactions, which direct the self-assembly process in these complexes, are anti-cooperative. Binding energies decrease in the following order: M/ (CA) n > M/(TCA) n > M/(CABr) n > M/(CACl) n (for all values of n). Brominated CA arises as a potential compound to self-assembly with M via XBs. Keywords Cyanuric acid • Supramolecular • Molecular building blocks • Hydrogen bond • Halogen bondPublished as part of the special collection of articles "CHITEL 2015 -Torino -Italy".

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Fabrication of two supramolecular self-assemblies of Mn(II)-dicarboxylates with trans-4,4′-azobispyridine: Analysis of H-bonding interactions with Hirshfeld surfaces and DFT calculations

Cited by 5 publications

References 41 publications

Pyrrole‐coupled salicylimine‐based fluorescence “turn on” probe for highly selective recognition of Zn²⁺ ions in mixed aqueous media: Application in living cell imaging

Pyrrole‐coupled salicylimine‐based fluorescence “turn on” probe for highly selective recognition of Zn²⁺ ions in mixed aqueous media: Application in living cell imaging

Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study

Intermolecular perturbation in the self-assembly of melamine

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Fabrication of two supramolecular self-assemblies of Mn(II)-dicarboxylates with trans-4,4′-azobispyridine: Analysis of H-bonding interactions with Hirshfeld surfaces and DFT calculations

Cited by 5 publications

References 41 publications

Pyrrole‐coupled salicylimine‐based fluorescence “turn on” probe for highly selective recognition of Zn2+ ions in mixed aqueous media: Application in living cell imaging

Pyrrole‐coupled salicylimine‐based fluorescence “turn on” probe for highly selective recognition of Zn2+ ions in mixed aqueous media: Application in living cell imaging

Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study

Intermolecular perturbation in the self-assembly of melamine

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Pyrrole‐coupled salicylimine‐based fluorescence “turn on” probe for highly selective recognition of Zn²⁺ ions in mixed aqueous media: Application in living cell imaging

Pyrrole‐coupled salicylimine‐based fluorescence “turn on” probe for highly selective recognition of Zn²⁺ ions in mixed aqueous media: Application in living cell imaging