An insight into the non-covalent Pb⋯S and S⋯S interactions in the solid-state structure of a hemidirected lead(<scp>ii</scp>) complex

Mirdya, Saikat; Banerjee, Snehasis; Chattopadhyay, Shouvik

doi:10.1039/c9ce01548e

Cited by 30 publications

(13 citation statements)

References 85 publications

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“…Large loops created by the [Pb 2 (sdc) 2 ] units act as wheels , and long spacer bpp ligands act as axles and are responsible for the doubly entangled 2D polyrotaxane structure (Figure d). ,,,− The Pb(II) center is five-coordinated with a hemispherical coordination mode, being bound to four carboxylate oxygen atoms from three sdc ligands and one pyridine nitrogen from the bpp ligand (Figure b,e). The unusual secondary building unit (SBU) could be attributed to the hemispherical coordination of the two Pb(II) centers with the stereochemical activity of the lone 6 s 2 pair. ,,− …”

Section: Results and Discussionmentioning

confidence: 99%

Construction of 2D Interdigitated Polyrotaxane Layers and their Transformation to a 3D Polyrotaxane by a Photocycloaddition Reaction between Wheels

Shin

Park

et al. 2021

Inorg. Chem.

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Following the pioneering work of Sauvage and Stoddart on rotaxanes, construction of higher dimensional polyrotaxanes in metal–organic frameworks (MOFs) via a modified protocol is challenging. We present the formation of a two-dimensional (2D) polyrotaxane and its conversion to a three-dimensional (3D) polyrotaxane MOF via a photoreaction between interdigitated “olefin wheels”. For this purpose, a 2-fold entangled 2D MOF [Pb2(bpp)(sdc)2] (1), showing a 2D + 2D → 2D polyrotaxane motif, has been synthesized from the solvothermal reaction of lead(II) nitrate, 3,3′-stilbenedicarboxylic acid (H2sdc) containing an olefin group, and 1,4-bis(4-pyridyl)piperazine (bpp). The single-crystal X-ray diffraction analysis of 1 revealed that the adjacent entangled 2D layers are interdigitated, with the separation of 3.72 Å between CC bond pairs in adjacent layers satisfying Schmidt’s criteria for the occurrence of a [2 + 2] photocycloaddition reaction. Irradiation of the single crystals of 1 under UV light resulted in formation of a 3D polyrotaxane, [Pb2(bpp)(rctt-tccb)] n (2), due to a [2 + 2] photocycloaddition reaction between two wheels via a single-crystal to single-crystal transformation. The photocycloaddition and partial thermal cleavage reaction between 1 and 2 were confirmed by 1H NMR and powder X-ray diffraction (PXRD) in solution and the solid state, respectively. The present approach could contribute to the understanding of the construction of higher dimensional polyrotaxanes which are not accessible by the traditional routes.

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Section: Results and Discussionmentioning

confidence: 99%

Construction of 2D Interdigitated Polyrotaxane Layers and their Transformation to a 3D Polyrotaxane by a Photocycloaddition Reaction between Wheels

Shin

Park

et al. 2021

Inorg. Chem.

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“…According to Mirdya et al, the S…S interaction within the dimer is due to the overlap of a filled

3 p

orbital of the sulfur atom of one dimer and an empty

σ *

anti‐bonding orbital of the sulfur atom of another dimer. The S…S estimated stabilization energy is 0.34 kcal mol −1 computed at the B3LYP/ Lanl2DZ/6‐31G(d) level of theory using NBO analysis 61 . CCSD(T)/CBS quantum chemical calculations showed that S…S interaction stabilize the parallel orientation in crystal structures up to 1.8 kcal mol −1.…”

Section: Reactivitymentioning

confidence: 98%

Synthesis, identification, density functional and Hirshfeld surface studies of 2,2′‐disulfanediylbis(tetrahydro‐4H‐cyclopenta[d][1,3,2]dioxaphosphole‐2‐sulfide)

et al. 2021

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The new compound 2,2′‐disulfanediylbis (tetrahydro‐4H‐cyclo penta[d][1,3,2]dioxaphosphole 2‐sulfide), the dimeric form of 2‐mercaptotetrahydro‐4H‐cyclopenta[d] [1,3,2] dioxaphosphole 2‐sulfide, has been synthesized and characterized by elemental analysis, molecular weight determination and spectral data (1H‐NMR, 13C‐NMR, 31P‐NMR, FTIR). The molecular geometry was confirmed by single X‐Ray crystallography. The ground state property was examined by PBE0 and B3LYP density functionals using aug‐cc‐pV(Q+d)Z basis set in the gas phase and in DMSO solution. The preference of PBE0 functional was statistically established. Thermodynamic parameters and standard heat of dissociation reaction (ΔHnormalR()2980.12emnormalKo) have been established. The calculated equilibrium constants at different temperatures reflect the stability of the dimer over the monomers at low temperatures and vice versa. Valency and Fukui indices calculations showed that the monomer is more reactive than the dimer. 2D‐fingerprint revealed that, while the H…X; [X = H, O and S] nonbonding intermolecular interactions and reciprocals play a crucial role in strengthening of molecules packing in the crystal unit cell while the S…S ones contribute negatively on it.

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“…Consequently, SCN − ligand-derived CPs with intriguing architectural frameworks have recently attracted much attention in coordination chemistry (Scheme S1A and B †). [11][12][13][14][15][16][17][18][19][20][21][22] The attraction is due to the diverse bonding functionalities in their X-ray crystal structures. In this way, the fruitful synthesis of CPs using compartmentalized N 2 O 4 scaffolds stands out due to its convenient synthesis, product stability, and versatility.…”

Section: Introductionmentioning

confidence: 99%

The importance of tetrel bonding interactions with carbon in two arrestive iso-structural Cd(ii)–Salen coordination complexes: a comprehensive DFT overview in crystal engineering

Majumdar¹,

Roy

Frontera

2022

RSC Adv.

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An insight into the non-covalent Pb⋯S and S⋯S interactions in the solid-state structure of a hemidirected lead(ii) complex

Abstract: A hemi-directed copper(ii)/lead(ii) complex has been synthesized and characterized. The energy of chalcogen–chalcogen and tetrel bonding interactions in this complex was analyzed by DFT calculations.

Cited by 30 publications

References 85 publications

Construction of 2D Interdigitated Polyrotaxane Layers and their Transformation to a 3D Polyrotaxane by a Photocycloaddition Reaction between Wheels

Construction of 2D Interdigitated Polyrotaxane Layers and their Transformation to a 3D Polyrotaxane by a Photocycloaddition Reaction between Wheels

Synthesis, identification, density functional and Hirshfeld surface studies of 2,2′‐disulfanediylbis(tetrahydro‐4H‐cyclopenta[d][1,3,2]dioxaphosphole‐2‐sulfide)

The importance of tetrel bonding interactions with carbon in two arrestive iso-structural Cd(ii)–Salen coordination complexes: a comprehensive DFT overview in crystal engineering

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