2022
DOI: 10.1039/d2cc00799a
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Supramolecular networks by imine halogen bonding

Abstract: Halogen bonding of neutral donors using imine groups of porous organic cage compounds as acceptors leads to the formation of halogen-bonded frameworks. We report the use of two different imine...

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Cited by 8 publications
(10 citation statements)
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“…However, to achieve 1.0 × 10 –6 hartree convergence for the self-consistent-field cycle in the Γ-point approximation, for [ 3 ] 2 (1,5-NDS) and [ 1 ] 2 (2,6-NDS)_b structures with large cell volumes (2337.13(8) and 3129.95(5) Å 3 , respectively), the SVP-MOLOPT-SR-GTH basis was applied for all C atoms, which are not bonded covalently to I or S atoms. A similar methodology has been previously used for the studies of halogen bonded systems. ,, In some cases ([ 1 ] 2 (1,5-NDS), [ 2 ] 2 (2,6-NDS), and [ 1 ] 2 (2,6-NDS)_a), the starting fractional coordinates were shifted along one of the translation vectors by 0.5 to move the pairs of interacting atoms within one cell. These shifts do not change their mutual arrangements due to the existence of an inversion center in all cases.…”
Section: Methodsmentioning
confidence: 99%
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“…However, to achieve 1.0 × 10 –6 hartree convergence for the self-consistent-field cycle in the Γ-point approximation, for [ 3 ] 2 (1,5-NDS) and [ 1 ] 2 (2,6-NDS)_b structures with large cell volumes (2337.13(8) and 3129.95(5) Å 3 , respectively), the SVP-MOLOPT-SR-GTH basis was applied for all C atoms, which are not bonded covalently to I or S atoms. A similar methodology has been previously used for the studies of halogen bonded systems. ,, In some cases ([ 1 ] 2 (1,5-NDS), [ 2 ] 2 (2,6-NDS), and [ 1 ] 2 (2,6-NDS)_a), the starting fractional coordinates were shifted along one of the translation vectors by 0.5 to move the pairs of interacting atoms within one cell. These shifts do not change their mutual arrangements due to the existence of an inversion center in all cases.…”
Section: Methodsmentioning
confidence: 99%
“…A similar methodology has been previously used for the studies of halogen bonded systems. 56,114,115 In some cases ([1] 2 (1,5-NDS), [2] 2 (2,6-NDS), and [1] 2 (2,6-NDS)_a), the starting fractional coordinates were shifted along one of the translation vectors by 0.5 to move the pairs of interacting atoms within one cell. These shifts do not change their mutual arrangements due to the existence of an inversion center in all cases.…”
Section: Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…The 1.0 × 10 −6 Hartree convergence was achieved for the self-consistent field cycle in the Γ-point approximation. Similar methodologies were previously used for the investigation of related halogen-bonded systems [40,[58][59][60]. For the restrained electrostatic potential (RESP) [61,62], atomic charges were calculated using the REPEAT [61] method, with constraints for all crystallographically dependent atoms to have the same RESP charges.…”
Section: Computational Detailsmentioning
confidence: 99%
“…The strength of the halogen bond is highly correlated with the degree of iodobenzene fluorination [ 17 ]. Therefore, it is not surprising that 1,4-diiodoperfluorobenzene and its analogs are widely used in the design of halogen-bonded supramolecular systems [ 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 ], although arylacetylene iodides also play an important role [ 16 , 29 , 30 , 31 , 32 , 33 , 34 , 35 ]. In the absence of other electron density donors, the iodine atoms in these compounds are also able to play this role, which leads to the formation of I⋯I dihalogen bonds [ 36 , 37 , 38 , 39 ], and the number of such bonds, as a rule, increases with the number of iodine atoms in the molecule [ 40 ].…”
Section: Introductionmentioning
confidence: 99%