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Journal articles on the topic 'Halogen molecule'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Hirama, Atsuki, Shohei Yoshinaga, Naoki Shida, and Mahito Atobe. "Electrochemical C-N Bond Formation Reaction by Using the Halogen Bond Interaction of Haloanthracene and Its Kinetic Analysis." ECS Meeting Abstracts MA2025-01, no. 48 (2025): 2470. https://doi.org/10.1149/ma2025-01482470mtgabs.

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Halogens in organic compounds are usually regarded as electron-rich due to their high electronegativity. However, it is known that the electron density of halogen atoms with covalent bonds is anisotropically distributed. Specifically, the negative electrostatic potential is distributed perpendicular to the covalent bond, while the positive electrostatic potential emerges along the extension of the bond. This electron-deficient region, called as σ-hole, becomes larger as the halogen atoms increase in their size, and it forms a non-covalent interaction called a halogen bond with nucleophilic mol

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2

Zhang, Yu, Jian-Ge Wang, and Weizhou Wang. "Noncovalent Interactions between 1,3,5-Trifluoro-2,4,6-triiodobenzene and a Series of 1,10-Phenanthroline Derivatives: A Combined Theoretical and Experimental Study." Crystals 9, no. 3 (2019): 140. http://dx.doi.org/10.3390/cryst9030140.

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How many strong C−I⋯N halogen bonds can one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule form in a crystal structure? To answer this question, we investigated in detail the noncovalent interactions between 1,3,5-trifluoro-2,4,6-triiodobenzene and a series of 1,10-phenanthroline derivatives by employing a combined theoretical and experimental method. The results of the quantum chemical calculations and crystallographic experiments clearly show that there is a structural competition between a C−I⋯N halogen bond and π⋯π stacking interaction. For example, when there are much stronger π⋯π stacking

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3

Saccone, Marco, Giancarlo Terraneo, Tullio Pilati, et al. "Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70, no. 1 (2013): 149–56. http://dx.doi.org/10.1107/s205252061302622x.

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Halogen bonding is emerging as a powerful non-covalent interaction in the context of supramolecular photoresponsive materials design, particularly due to its high directionality. In order to obtain further insight into the solid-state features of halogen-bonded photoactive molecules, three halogen-bonded co-crystals containing an azobenzene-based difunctional halogen-bond donor molecule, (E)-bis(4-iodo-2,3,5,6-tetrafluorophenyl)diazene, C12F8I2N2, have been synthesized and structurally characterized by single-crystal X-ray diffraction. The crystal structure of the non-iodinated homologue (E)-b

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4

Akkurt, Mehmet, Abel Maharramov, Namig Shikhaliyev, et al. "Crystal structure and Hirshfeld surface analysis of (E)-1-(4-chlorophenyl)-2-(2,2-dibromo-1-(3-nitrophenyl)vinyl)diazene." UNEC journal of engineering and applied sciences 3, no. 1 (2023): 33–39. http://dx.doi.org/10.61640/ujeas.2023.0506.

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The molecule of the title compound, C14H8Br2ClN3O2, consists of three almost planar groups: the central dibromoethenyldiazene fragment and two attached aromatic rings. The mean planes of these rings form dihedral angles with the plane of the central fragment of 17.00 (13) and 60.91 (13)0 for chlorine- and nitro-substituted rings, respectively. In the crystal, face-to-face π-π stacking interactions connect molecules in zig-zag chains along the a-axis. With halogen⋅⋅⋅halogen, halogen⋅⋅⋅hydrogen, Br⋅⋅⋅H, O⋅⋅⋅H, N⋅⋅⋅H and van der Waals interactions between these chains, molecular packing becomes s

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5

Moreno-Fuquen, Rodolfo, Alexis Azcárate, and Alan R. Kennedy. "4-Bromo-N-(2-nitrophenyl)benzamide." Acta Crystallographica Section E Structure Reports Online 70, no. 3 (2014): o344. http://dx.doi.org/10.1107/s1600536814003298.

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The title nitrophenyl benzamide, C13H9BrN2O3, with two molecules in the asymmetric unit, has dihedral angles of 16.78 (15) and 18.87 (14)° between the benzene rings. An intramolecular N—H...O hydrogen bond is observed in each molecule. In the crystal, the molecules are linked by weak C—H...O interactions; halogen–halogen interactions are also observed [Br...Br = 3.4976 (7) Å]. These interactions formR22(10),R22(15) andR66(32) edge-fused rings along [010].

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6

Raner, K. D., J. Lusztyk, and K. U. Ingold. "Ultraviolet/visible spectra of halogen molecule/arene and halogen atom/arene .pi.-molecular complexes." Journal of Physical Chemistry 93, no. 2 (1989): 564–70. http://dx.doi.org/10.1021/j100339a016.

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7

Şerb, Mihaela-Diana, Carina Merkens, Irmgard Kalf та Ulli Englert. "Halogen bonds on demand: I...S contacts in cocrystals oftrans-bis(thiocyanato-κN)tetrakis(4-vinylpyridine-κN)nickel(II) and 2,3,5,6-tetrafluoro-1,4-diiodobenzene". Acta Crystallographica Section C Structural Chemistry 71, № 11 (2015): 991–95. http://dx.doi.org/10.1107/s2053229615019002.

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Hydrogen bonds are considered a powerful organizing force in designing supramolecular architectures because they are directional, selective and reversible at room temperature.trans-Dithiocyanatotetrakis(4-vinylpyridine)nickel(II) is a popular host for the inclusion of small molecules and 2,3,5,6-tetrafluoro-1,4-diiodobenzene (TFDIB) represents a strong halogen-bond donor. These constituents cocrystallize in a 1:1 stoichiometry, [Ni(NCS)2(C7H7N)4]·C6F4I2, in the tetragonal space groupI41/a. Both residues occupy special positions,i.e.the pseudo-octahedral NiIIcomplex is located on a twofold axis

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8

Vijayakumar, S., Duminda S. Ranasinghe, and David M. Wilmouth. "Kinetics of the Reactions of Ozone with Halogen Atoms in the Stratosphere." Atmosphere 12, no. 8 (2021): 1053. http://dx.doi.org/10.3390/atmos12081053.

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It is well established that reaction cycles involving inorganic halogens contribute to the depletion of ozone in the atmosphere. Here, the kinetics of O3 with halogen atoms (Cl, Br, and I) were investigated between 180 and 400 K, expanding the temperature range relative to prior studies. Canonical variational transition state theory including small curvature tunneling correction (CVT/SCT) were considered, following the construction of the potential energy surfaces. MRCI + Q/aug-ano-pVTZ//MP2/aug-cc-pV(T + d)Z and MRCI + Q/aug-ano-RCC-VTZP//MP2/aug-cc-pV(T + d)Z levels of theory were used to ca

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9

Hamilton, Victoria, Connah Harris, Charlie L. Hall, et al. "Structural effects of halogen bonding in iodochalcones." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77, no. 3 (2021): 347–56. http://dx.doi.org/10.1107/s2052520621002961.

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The structures of three iodochalcones, functionalized with fluorine or a nitro group, have been investigated to explore the impact of different molecular electrostatic distributions on the halogen bonding within each crystal structure. The strongly withdrawing nitro group presented a switch of the halogen bond from a lateral to a linear motif. Surprisingly, this appears to be influenced by a net positive shift in charge distribution around the lateral edges of the σ-hole, making the lateral I...I bonding motif less preferable. A channel of amphoteric I...I type II halogen bonds is observed for

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10

Varadwaj, Pradeep, Arpita Varadwaj, and Helder Marques. "Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood." Inorganics 7, no. 3 (2019): 40. http://dx.doi.org/10.3390/inorganics7030040.

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In addition to the underlying basic concepts and early recognition of halogen bonding, this paper reviews the conflicting views that consistently appear in the area of noncovalent interactions and the ability of covalently bonded halogen atoms in molecules to participate in noncovalent interactions that contribute to packing in the solid-state. It may be relatively straightforward to identify Type-II halogen bonding between atoms using the conceptual framework of σ-hole theory, especially when the interaction is linear and is formed between the axial positive region (σ-hole) on the halogen in

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11

Whalley, L. K., K. L. Furneaux, A. Goddard, et al. "The chemistry of OH and HO<sub>2</sub> radicals in the boundary layer over the tropical Atlantic Ocean." Atmospheric Chemistry and Physics Discussions 9, no. 4 (2009): 15959–6009. http://dx.doi.org/10.5194/acpd-9-15959-2009.

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Abstract. Fluorescence Assay by Gas Expansion (FAGE) has been used to detect ambient levels of OH and HO2 radicals at the Cape Verde Atmospheric Observatory, located in the tropical Atlantic marine boundary layer, during May and June 2007. Midday radical concentrations were high, with maximum concentrations of 9×106 molecule cm−3 and 6×108 molecule cm−3 observed for OH and HO2, respectively. A box model incorporating the detailed Master Chemical Mechanism, extended to include halogen chemistry, and constrained by all available measurements including halogen and nitrogen oxides, has been used t

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12

Wzgarda-Raj, Kinga, Agnieszka J. Rybarczyk-Pirek, Sławomir Wojtulewski, and Marcin Palusiak. "C—Br...S halogen bonds in novel thiourea N-oxide cocrystals: analysis of energetic and QTAIM parameters." Acta Crystallographica Section C Structural Chemistry 76, no. 2 (2020): 170–76. http://dx.doi.org/10.1107/s2053229620000947.

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Cocrystals of thiourea with 4-nitropyridine N-oxide, C5H4N2O3·2CH4N2S, (I), and 3-bromopyridine N-oxide, C5H4BrNO·CH4N2S, (II), crystallize in the monoclinic space group P21/c. In the crystals, molecules of both components are linked by N—H...O hydrogen bonds, creating R 2 1(6) synthons. The bromine substituent of the N-oxide component in (II) is a centre for C—Br...S halogen bonding to the thiourea molecule. Computations based on quantum chemistry methods (quantum theory of atoms in molecules, QTAIM) and atoms in molecules (AIM) theory were performed for a more detailed description of the obs

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13

Chongboriboon, Nucharee, Kodchakorn Samakun, Thitirat Inprasit, et al. "Two-dimensional halogen-bonded organic frameworks based on the tetrabromobenzene-1,4-dicarboxylic acid building molecule." CrystEngComm 22, no. 1 (2020): 24–34. http://dx.doi.org/10.1039/c9ce01140d.

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2D halogen-bonded organic frameworks were readily engineered by strong and directional effects of the primary Br⋯O and the secondary Br⋯π halogen bonding interactions from the tetrabromobenzene-1,4-dicarboxylic acid building molecule involving 100% supramolecular yields.

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14

Yang, Xing, Chao-Xian Yan, Da-Gang Zhou, Fan Yang, and Pan-Pan Zhou. "Cooperative halogen bonds in V-shaped H3N·X1X2·X3Y (X1, X2, X3 = Cl and Br; Y = F, Cl and Br) complexes." RSC Advances 6, no. 108 (2016): 106285–96. http://dx.doi.org/10.1039/c6ra21018j.

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15

Osman, Islam Ali, Vickie McKee, Christian Jelsch, and John F. Gallagher. "Roles of Hydrogen, Halogen Bonding and Aromatic Stacking in a Series of Isophthalamides." Symmetry 15, no. 3 (2023): 738. http://dx.doi.org/10.3390/sym15030738.

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The synthesis and spectroscopic characterisation of six bis(5-X-pyridine-2-yl)isophthalamides (X = H, F, Br, Cl, I, NO2) are reported, together with five crystal structure analyses (for X = H, F to I). The isophthalamides span a range of conformations as syn/anti (H-DIP; I-DIP), anti/anti- (F-DIP; Br-DIP) and with both present in ratio 2:1 in Cl-DIP. The essentially isostructural F-DIP and Br-DIP molecules (using strong amide…amide interactions) aggregate into 2D molecular sheets that align with either F/H or Br atoms at the sheet surfaces (interfaces), respectively. Sheets are linked by weak

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16

Orhan, Ersin, Amine Garci, and Bruno Therrien. "2,5-Dibromo-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione." Acta Crystallographica Section E Structure Reports Online 70, no. 6 (2014): o715. http://dx.doi.org/10.1107/s1600536814011787.

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In the structure of the title compound, C8H6Br2O4, the complete molecule is generated by the application of a centre of inversion. The molecule is planar (r.m.s. deviation for all non-H atoms but methyl C = 0.0358 Å), with only the methyl groups being deviated from the plane [by ±0.321 (4) Å]. In the crystal packing, Br...O(methoxy) halogen bonds [3.2407 (19) Å] connect molecules into supramolecular layers parallel to (101).

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17

Gordon, Matthew N., Yanyao Liu, Ibrahim H. Shafei, M. Kevin Brown та Sara E. Skrabalak. "Crystal structures of three β-halolactic acids: hydrogen bonding resulting in differing Z′". Acta Crystallographica Section C Structural Chemistry 78, № 4 (2022): 257–64. http://dx.doi.org/10.1107/s2053229622002856.

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The crystal structures of three β-halolactic acids have been determined, namely, β-chlorolactic acid (systematic name: 3-chloro-2-hydroxypropanoic acid, C3H5ClO3) (I), β-bromolactic acid (systematic name: 3-bromo-2-hydroxypropanoic acid, C3H5BrO3) (II), and β-iodolactic acid (systematic name: 2-hydroxy-3-iodopropanoic acid, C3H5IO3) (III). The number of molecules in the asymmetric unit of each crystal structure (Z′) was found to be two for I and II, and one for III, making I and II isostructural and III unique. The difference between the molecules in the asymmetric units of I and II is due to

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18

Whalley, L. K., K. L. Furneaux, A. Goddard, et al. "The chemistry of OH and HO<sub>2</sub> radicals in the boundary layer over the tropical Atlantic Ocean." Atmospheric Chemistry and Physics 10, no. 4 (2010): 1555–76. http://dx.doi.org/10.5194/acp-10-1555-2010.

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Abstract. Fluorescence Assay by Gas Expansion (FAGE) has been used to detect ambient levels of OH and HO2 radicals at the Cape Verde Atmospheric Observatory, located in the tropical Atlantic marine boundary layer, during May and June 2007. Midday radical concentrations were high, with maximum concentrations of 9 ×106 molecule cm−3 and 6×108 molecule cm−3 observed for OH and HO2, respectively. A box model incorporating the detailed Master Chemical Mechanism, extended to include halogen chemistry, heterogeneous loss processes and constrained by all available measurements including halogen and ni

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19

Lin, Ming-Yi, and Chun-Yu Lee. "Numerical Analysis of Optical Absorption Effect in Nonhalogen Solution-Processed, Inverted Small Molecule Solar Cell." Crystals 10, no. 2 (2020): 113. http://dx.doi.org/10.3390/cryst10020113.

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Inverted solution-processed SMPV1:PC71BM small molecule organic photovoltaic solar cells (SM-OPVs) were fabricated. The power conversion efficiency (PCE) of halogen-free SM-OPVs reached around 5.07%. The absorption spectra at different device thicknesses were simulated by software Fluxim SETFOS 5.0, and compared with the experimental results. To further enhance the performance of halogen-free SM-OPVs, the interface between the active layer and the electrode of the optimized device was treated with the solvent vapor annealing (SVA) process, improving the PCE of the inverted halogen-free SM-OPV

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20

Viger-Gravel, Jasmine, Ilia Korobkov, and David L. Bryce. "Crystal structure of tetrabutylammonium bromide–1,2-diiodo-3,4,5,6-tetrafluorobenzene–dichloromethane (2/2/1)." Acta Crystallographica Section E Crystallographic Communications 71, no. 5 (2015): o286—o287. http://dx.doi.org/10.1107/s2056989015006593.

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The crystallization of a 1:1 molar solution of 1,2-diiodo-3,4,5,6-tetrafluorobenzene (o-DITFB) and tetrabutylammonium bromide (n-Bu4NBr) from dichloromethane yielded pure white crystals of a halogen-bonded compound, C16H36N+·Br−·C6F4I2·0.5CH2Cl2or [(n-Bu4NBr)(o-DITFB)]·0.5CH2Cl2. The compound may be described as a quaternary system and may be classified as a salt–cocrystal solvate. The asymmetric unit contains one molecule of solvent, twoo-DITFB molecules, two cations (n-Bu4N+) and two crystallographically distinct bromide ions [θI...Br-...I= 144.18 (1) and 135.35 (1)°]. The bromide ion is a b

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21

Christopherson, Jan-Constantin, Karlie P. Potts, Oleksandr S. Bushuyev, et al. "Assembly and dichroism of a four-component halogen-bonded metal–organic cocrystal salt solvate involving dicyanoaurate(I) acceptors." Faraday Discussions 203 (2017): 441–57. http://dx.doi.org/10.1039/c7fd00114b.

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We describe the use of dicyanoaurate ions as linear ditopic metal–organic acceptors for the halogen bond-driven assembly of a dichroic metal–organic cocrystal based on azobenzene chromophores. Structural analysis by single crystal X-ray diffraction revealed that the material is a four-component solid, consisting of anticipated anionic metal–organic halogen-bonded chains based on dicyanoaurate ions, as well as complex potassium-based cations and discrete molecules of the crown ether 15-crown-5. Importantly, the structural analysis revealed the parallel alignment of the halogen-bonded chains req

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22

Wang, Hui, and Yiyun Cheng. "All-small-molecule dynamic covalent hydrogels with multistimuli responsiveness." Materials Chemistry Frontiers 3, no. 3 (2019): 472–75. http://dx.doi.org/10.1039/c8qm00612a.

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23

Tanski, Joseph. "Integrating Chemical Crystallography into Advanced Undergraduate Laboratories." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1382. http://dx.doi.org/10.1107/s2053273314086173.

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As scientific educators, it is important to mentor students in using state-of-the-art instrumentation and in the communication of new knowledge. Just as chemical crystallography and complimentary spectroscopic techniques such as NMR can be fast, effective tools to experimentally determine the structure of molecules and enhance students learning of molecular structure, they can also provide an inspiring opportunity for students to write short, scientific journal style reports that can be edited and published in collaboration with a mentor. This contribution will focus on incorporating X-ray cry

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24

Well, Natalija van, Christian Klein, Franz Ritter, Wolf Assmus, Cornelius Krellner, and Michael Bolte. "Two crown-ether-coordinated caesium halogen salts." Acta Crystallographica Section C Structural Chemistry 70, no. 5 (2014): 455–59. http://dx.doi.org/10.1107/s2053229614006809.

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The crystal structures of two crown-ether-coordinated caesium halogen salt hydrates, namely di-μ-bromido-bis[aqua(1,4,7,10,13,16-hexaoxacyclooctadecane)caesium(I)] dihydrate, [Cs2Br2(C12H24O6)2(H2O)2]·2H2O, (I), and poly[[diaquadi-μ-chlorido-μ-(1,4,7,10,13,16-hexaoxacyclooctadecane)dicaesium(I)] dihydrate], {[Cs2Cl2(C12H24O6)(H2O)2]·2H2O} n , (II), are reported. In (I), all atoms are located on general positions. In (II), the Cs+ cation is located on a mirror plane perpendicular to the a axis, the chloride anion is located on a mirror plane perpendicular to the c axis and the crown-ether ring

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25

Ibrahim, Mahmoud A. A., Amna H. M. Mahmoud, Nayra A. M. Moussa та ін. "Adsorption Features of Tetrahalomethanes (CX4; X = F, Cl, and Br) on β12 Borophene and Pristine Graphene Nanosheets: A Comparative DFT Study". Molecules 28, № 14 (2023): 5476. http://dx.doi.org/10.3390/molecules28145476.

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The potentiality of the β12 borophene (β12) and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX4; X = F, Cl, and Br) were investigated using density functional theory (DFT) methods. To provide a thorough understanding of the adsorption process, tetrel (XC-X3∙∙∙β12/GN)- and halogen (X3C-X∙∙∙β12/GN)-oriented configurations were characterized at various adsorption sites. According to the energetic manifestations, the adsorption process of the CX4∙∙∙β12/GN complexes within the tetrel-oriented configuration led to more desirable negative adsorption energy (Eads) values than that w

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26

Konovalova, Irina S., Svitlana V. Shishkina, Dmytro Kobzev, Olha Semenova, and Anatoliy Tatarets. "Crystal structures and Hirshfeld analysis of 4,6-dibromoindolenine and its quaternized salt." Acta Crystallographica Section E Crystallographic Communications 77, no. 12 (2021): 1203–7. http://dx.doi.org/10.1107/s2056989021011385.

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4,6-Dibromo-2,3,3-trimethyl-3H-indole, C11H11Br2N, exists as a neutral molecule in the asymmetric unit. The asymmetric unit of 4,6-dibromo-2,3,3-trimethyl-3H-indol-1-ium iodide, C12H14Br2N+·I−, contains one organic cation and one iodine anion. The positive charge is localized on the quaternized nitrogen atom. In the crystal, molecules of 4,6-dibromoindolenine are linked by C—Br...π halogen bonds, forming zigzag chains propagating in the [001] direction. The molecules of the salt form layers parallel to the (010) plane where they are linked by C—H...Br hydrogen bonds, C—Br...Br and C—Br...I hal

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27

May, Nóra Veronika, Gyula Tamás Gál, Zsolt Rapi, and Péter Bakó. "Crystal structure of diethyl 3-(3-chlorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate." Acta Crystallographica Section E Crystallographic Communications 72, no. 2 (2016): 253–56. http://dx.doi.org/10.1107/s2056989016001444.

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In the racemic title compound, C17H15ClN2O4, which has been synthesized and the crystal structure of the solvent-free molecule determined, the angle between the planes of the benzene and cyclopropane rings is 54.29 (10)°. The molecular conformation is stabilized by two weak intramolecular C—H...Ocarboxylinteractions. In the crystal, C—H...O hydrogen bonds form centrosymmetric cyclicR22(10) dimers which are linked into chain substructures extending alongc. Further C—H...Nnitrilehydrogen bonding, including a centrosymmetric cyclicR22(14) association, link the chain substructures, forming a two-d

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28

Alfuth, Jan, Jarosław Chojnacki, Tadeusz Połoński, and Teresa Olszewska. "Induction of chirality in 4,4′-azopyridine by halogen-bonding interaction with optically active ditopic donors." New Journal of Chemistry 43, no. 14 (2019): 5512–17. http://dx.doi.org/10.1039/c8nj05750h.

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29

Del Bene, Janet E., Ibon Alkorta, and José Elguero. "Using one halogen bond to change the nature of a second bond in ternary complexes with P⋯Cl and F⋯Cl halogen bonds." Faraday Discussions 203 (2017): 29–45. http://dx.doi.org/10.1039/c7fd00048k.

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Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to determine the effect of the presence of one halogen bond on the nature of the other in ternary complexes H<sub>2</sub>XP:ClF:ClH and H<sub>2</sub>XP:ClF:ClF, for X = F, Cl, H, NC, and CN. The P⋯Cl bonds remain chlorine-shared halogen bonds in the ternary complexes H<sub>2</sub>XP:ClF:ClH, although the degree of chlorine sharing increases relative to the corresponding binary complexes. The F⋯Cl bonds in the ternary complexes remain traditional halogen bonds. The binding energies of the complexes H<sub>2</sub>XP:ClF:ClH increase re

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30

Berger, Gilles, Jalal Soubhye, René Wintjens, Koen Robeyns, and Franck Meyer. "Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 6 (2018): 618–27. http://dx.doi.org/10.1107/s2052520618014221.

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The supramolecular assembly of halogenated and hydroxyl hydrazones derived from two well known pharmaceuticals, isoniazid (IsX, where X = I, Br, OH) and hydralazine (HyX, where X = I, Br, OH), was studied by X-ray crystallography and theoretical methods. Crystal packing of IsI and HyI shows weak I...N and I...π halogen bonds, whereas the hydrogen bonds are dominant in the brominated scaffolds IsBr and HyBr. Although the calculated I...N interaction strength appears almost three times weaker than the O—H...N contacts in the isoniazid-based hydrazones, the higher directionality of the halogen bo

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31

Ren, Hao, Peng Yang, and Haifeng Yu. "Recent Progress in Azopyridine-Containing Supramolecular Assembly: From Photoresponsive Liquid Crystals to Light-Driven Devices." Molecules 27, no. 13 (2022): 3977. http://dx.doi.org/10.3390/molecules27133977.

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Azobenzene derivatives have become one of the most famous photoresponsive chromophores in the past few decades for their reversible molecular switches upon the irradiation of actinic light. To meet the ever-increasing requirements for applications in materials science, biomedicine, and light-driven devices, it is usually necessary to adjust their photochemical property from the molecular level by changing the substituents on the benzene rings of azobenzene groups. Among the diverse azobenzene derivatives, azopyridine combines the photoresponsive feature of azobenzene groups and the supramolecu

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32

Farahat, Mahmoud E., Cheng-Si Tsao, Yu-Ching Huang, et al. "Toward environmentally compatible molecular solar cells processed from halogen-free solvents." Journal of Materials Chemistry A 4, no. 19 (2016): 7341–51. http://dx.doi.org/10.1039/c6ta01368f.

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33

Büchler, Johannes, Athena Papadopoulou, and Rebecca Buller. "Recent Advances in Flavin-Dependent Halogenase Biocatalysis: Sourcing, Engineering, and Application." Catalysts 9, no. 12 (2019): 1030. http://dx.doi.org/10.3390/catal9121030.

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The introduction of a halogen atom into a small molecule can effectively modulate its properties, yielding bioactive substances of agrochemical and pharmaceutical interest. Consequently, the development of selective halogenation strategies is of high technological value. Besides chemical methodologies, enzymatic halogenations have received increased interest as they allow the selective installation of halogen atoms in molecular scaffolds of varying complexity under mild reaction conditions. Today, a comprehensive library of aromatic halogenases exists, and enzyme as well as reaction engineerin

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Liantonio, Rosalba, Thomas A. Logothetis, Maria T. Messina, et al. "2,2':6',2''-Terpyridine as Monodentate Ligand: Halogen Bonding Driven Formation of Discrete 2 : 1 Aggregates with 1,2,4,5-Tetrafluoro-3,6-diiodobenzene." Collection of Czechoslovak Chemical Communications 67, no. 9 (2002): 1373–82. http://dx.doi.org/10.1135/cccc20021373.

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2,2':6',2''-Terpyridine (1) is a well-known electron donor module in metal coordination chemistry and typically works as a tridentate ligand. Here it is shown that 1 can also work as electron donor towards iodoperfluorocarbons both in solution and in the solid phase. Halogen-bonded supramolecular systems are thus obtained. Specifically, terpyridine 1 self-assembles with 1,2,4,5-tetrafluoro-3,6-diiodobenzene (2) and affords the trimeric adduct 3, which is stable and crystalline in the air at room temperature. Single crystal X-ray analysis shows how in adduct 3 both iodine atoms of one molecule

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Włodarczyk-Makuła, Maria, and Ewa Wiśniowska. "Halogenated Organic Compounds in Water and in Wastewater." Civil and Environmental Engineering Reports 29, no. 4 (2019): 236–47. http://dx.doi.org/10.2478/ceer-2019-0057.

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Abstract Currently, organic halogen compounds (halogen derivatives) are often identified in water. The paper presents the problem of the presence of these newly formed compounds during water treatment processes and their occurrence in sewage. The general indicator determining the content of these compounds in aqueous solutions is the concentration of halogen derivatives of organic compounds adsorbed on activated carbon AOX, which is converted to the concentration of chlorides. The groups of derivatives of halogenated organic compounds containing chlorine and/or bromine in a molecule were chara

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Koch, Niklas, Wilhelm Seichter, and Monika Mazik. "2-{2,4,6-Tris(bromomethyl)-3,5-bis[(1,3-dioxoisoindolin-2-yl)methyl]benzyl}isoindoline-1,3-dione toluene monosolvate." Acta Crystallographica Section E Structure Reports Online 70, no. 4 (2014): o393—o394. http://dx.doi.org/10.1107/s1600536814004383.

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In the title compound, C36H24Br3N3O6·C7H8, the toluene solvent molecule is associated with the receptor moleculeviaC—H...π bonding. The planes of the phthalimido groups are inclined at 77.0 (1), 63.0 (1) and 77.8 (1)° with respect to the benzene ring. The molecular conformation is stabilized by C—H...O and C—H...Br hydrogen bonds. The crystal structure features non-classical hydrogen bonds of the C—H...N, C—H...O and C—H...Br type, leading to a three-dimensional cross-linking of molecules. The pattern of non-covalent intermolecular bonding is completed by O...Br halogen bonds [3.306 (3) Å], wh

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Alhameedi, Khidhir, Amir Karton, Dylan Jayatilaka, and Sajesh P. Thomas. "Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds." IUCrJ 5, no. 5 (2018): 635–46. http://dx.doi.org/10.1107/s2052252518010758.

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The question of whether intermolecular interactions in crystals originate from localized atom...atom interactions or as a result of holistic molecule...molecule close packing is a matter of continuing debate. In this context, the newly introduced Roby–Gould bond indices are reported for intermolecular `σ-hole' interactions, such as halogen bonding and chalcogen bonding, and compared with those for hydrogen bonds. A series of 97 crystal systems exhibiting these interaction motifs obtained from the Cambridge Structural Database (CSD) has been analysed. In contrast with conventional bond-order es

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Sridhar, Balasubramanian, and Krishnan Ravikumar. "Role of halogen–halogen contacts in the crystal structures of three new solvates of the drug oxyclozanide." Acta Crystallographica Section C Structural Chemistry 73, no. 12 (2017): 1056–63. http://dx.doi.org/10.1107/s2053229617015923.

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Halogen–halogen contacts are electrostatic in nature and exhibit directionality similar to hydrogen bonds. Oxyclozanide [systematic name: 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide] is a drug used for the treatment of fascioliasis in domestic animals. The molecule carries five chlorine substituents and represents an ideal candidate for the study of halogen bonds in the crystal. Three new crystalline solvates of oxyclozanide, namely, oxyclozanide benzene hemisolvate, C13H6Cl5NO3·0.5C6H6, (I), oxyclozanide xylene hemisolvate, C13H6Cl5NO3·0.5C8H10, (II), and oxyclozanide

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Zerbe, Eva-Maria, Oliver Moers, Peter G. Jones, and Armand Blaschette. "Zwischenmolekulare Wechselwirkungen in den Kristallstrukturen von 4-Halogenbenzolsulfonamiden (Halogen = Fluor, Chlor, Brom, Iod) und 4-Methylbenzolsulfonamid / Intermolecular Interactions in the Crystal Structures of 4-Halobenzenesulfonamides (Halogen = Fluorine, Chlorine, Bromine, Iodine) and 4-Methylbenzenesulfonamide." Zeitschrift für Naturforschung B 60, no. 2 (2005): 125–38. http://dx.doi.org/10.1515/znb-2005-0201.

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Low-temperature single-crystal X-ray structures of the following 4-X-benzenesulfonamides have been studied in order to compare the effects of the 4-substituents on the molecular packings: X = F (1, orthorhombic, Pbca, Z′ = 1, structure previously reported), X = Cl (2, monoclinic, P21/n, Z′ = 1), X = Br (3, isostructural with 2), X = Me (4, isomorphous with 2 and 3, room-temperature structure previously reported, accurate redetermination in this work), X = I (5, monoclinic, Pc, Z′ = 2 molecules with markedly different conformations). As a common feature, the five structures display molecular la

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40

Chaabene, Marwa, Abderrahim Khatyr, Michael Knorr, Moheddine Askri, Yoann Rousselin, and Marek M. Kubicki. "Crystal structure of 4,4-dibromo-1-(3,4-dimethoxyphenyl)-2-azabuta-1,3-diene-1-carbonitrile." Acta Crystallographica Section E Crystallographic Communications 72, no. 8 (2016): 1167–70. http://dx.doi.org/10.1107/s2056989016011075.

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The title compound, C12H10Br2N2O2, represents an example of a planar π-conjugated 2-azabutadiene molecule, which is both an interesting starting material for further organic transformations and a potential ligand in organometallic coordination chemistry. Its metric molecular parameters are typical for the family of 2-azabuta-1,3-dienes not substituted at the (CH) 3-position. In the crystal, the almost planar (r.m.s. deviation = 0.0658 Å) azadiene molecules form one-dimensional double-wide ribbons through intermolecular halogen bonds (C—Br...O and C—Br...Br—C), which then stack in a slipped man

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Clark, Timothy, Jane S. Murray, and Peter Politzer. "Role of Polarization in Halogen Bonds." Australian Journal of Chemistry 67, no. 3 (2014): 451. http://dx.doi.org/10.1071/ch13531.

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A classical point-charge self-consistent polarization model has been used to investigate the role of polarization in the CF3Cl:OH2 complex. The polarised electron densities of the monomers component are shown to be a good representation of the electron densities of complexes, especially CF3Cl. The point-charge model overestimates the polarization of the water molecule, which is likely because exchange repulsion is unaccounted for in the classical model calculations.

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Miao, Shaobin, Xiaotian Sun, Yu Zhang, and Weizhou Wang. "Chalcogen-Bonded [Se–N]2 Cyclic Supramolecular Synthons Enhanced by Halogen Bonds: Studies in the Gas Phase and Crystalline Phase." International Journal of Molecular Sciences 26, no. 5 (2025): 2324. https://doi.org/10.3390/ijms26052324.

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Chalcogen-bonded [Se–N]2 is a strong cyclic supramolecular synthon in supramolecular chemistry. Selenadiazole is commonly used in the synthesis of [Se–N]2. One nitrogen atom in a selenadiazole molecule participates in the formation of [Se–N]2, while the other nitrogen atom can participate in the formation of other types of noncovalent bonds. Investigating the effect of neighboring noncovalent bonds on [Se–N]2 is beneficial for its further synthesis and application. In this study, we combined theoretical calculations and crystallography to explore the effect of I···N halogen bonds on [Se–N]2 in

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43

Topkaya, Derya, Philippe Arnoux, and Fabienne Dumoulin. "Modulation of singlet oxygen generation and amphiphilic properties of trihydroxylated monohalogenated porphyrins." Journal of Porphyrins and Phthalocyanines 19, no. 10 (2015): 1081–87. http://dx.doi.org/10.1142/s1088424615500893.

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Two of the properties important for photodynamic therapy applications are systematically investigated on a trihydroxylated monohalogenated porphyrin core. Singlet oxygen generation can be increased thanks to the heavy atom effect, frequently provided by the introduction of halogen atoms on the photosensitizer. We compare the effect of the presence of the four halogen atoms with the analogous halogen-free porphyrin. Cell uptake is crucial as well for successful photodynamic outcome and is directly related to the amphiphilicity of the molecule. The five derivatives bearing H, F, Cl, Br or I atom

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Zou, Wen-Sheng, Sen Lin, Jia-Yuan Li, et al. "Mechanism and application of halogen bond induced fluorescence enhancement and iodine molecule cleavage in solution." New Journal of Chemistry 39, no. 1 (2015): 262–72. http://dx.doi.org/10.1039/c4nj01396d.

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Surl, Luke, Tjarda Roberts, and Slimane Bekki. "Observation and modelling of ozone-destructive halogen chemistry in a passively degassing volcanic plume." Atmospheric Chemistry and Physics 21, no. 16 (2021): 12413–41. http://dx.doi.org/10.5194/acp-21-12413-2021.

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Abstract. Volcanoes emit halogens into the atmosphere that undergo complex chemical cycling in plumes and cause destruction of ozone. We present a case study of the Mount Etna plume in the summer of 2012, when the volcano was passively degassing, using aircraft observations and numerical simulations with a new 3D model “WRF-Chem Volcano” (WCV), incorporating volcanic emissions and multi-phase halogen chemistry. Measurements of SO2 – an indicator of plume intensity – and ozone were made in the plume a few tens of kilometres from Etna, revealing a strong negative correlation between ozone and SO

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46

Esrafili, Mehdi D., and Nafiseh Mohammadirad. "Halogen bond interactions enhanced by sodium bonds — Theoretical evidence for cooperative and substitution effects in NCX···NCNa···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH)." Canadian Journal of Chemistry 92, no. 7 (2014): 653–58. http://dx.doi.org/10.1139/cjc-2014-0163.

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Quantum chemical calculations are performed to study cooperativity and substituent effects between halogen bond and sodium bond interactions in NCX···NCNa···NCY complexes, where X = F, Cl, Br, I and Y = H, F, OH. These effects are studied in terms of equilibrium geometry, interaction energy, 15N nuclear magnetic resonance (NMR) parameters, and electron density analysis of the complexes at the MP2/aug-cc-pVTZ level. The X···N and Na···N bond lengths in the ternary systems are always shorter than those in the corresponding dyads. In each triad, the decrease in the halogen bond length is far grea

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Titi, Hatem M., Ranjan Patra, and Israel Goldberg. "Intermolecular iodine–iodine interactions in bis(pyridine-3-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) and bis(pyrimidine-5-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV)." Acta Crystallographica Section C Crystal Structure Communications 69, no. 9 (2013): 1013–16. http://dx.doi.org/10.1107/s0108270113020209.

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Crystals of bis(pyridine-3-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) dimethylformamide sesquisolvate, [Sn(C44H24I4N4)(C6H4NO2)2]·1.5C3H7NO, (I), and bis(pyrimidine-5-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) dimethylformamide sesquisolvate, [Sn(C44H24I4N4)(C5H3N2O2)2]·1.5C3H7NO, (II), exhibit interporphyrin iodine–iodine halogen bonds, which direct the supramolecular assembly of the porphyrin entities into halogen-bonded layers. Each molecule interacts with its four nearest neighbours within the layerviaeight I...I interactions at approximately 3.8 and 4.0 Å. The tw

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48

Viger-Gravel, Jasmine, Ilia Korobkov, and David L. Bryce. "Crystal structure of tetraethylammonium chloride 3,4,5,6-tetrafluoro-1,2-diiodobenzene." Acta Crystallographica Section E Crystallographic Communications 71, no. 5 (2015): o319—o320. http://dx.doi.org/10.1107/s205698901500732x.

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Equimolar quantities of tetraethylammonium chloride (Et4NCl) and 3,4,5,6-tetrafluoro-1,2-diiodobenzene (o-DITFB oro-C6F4I2) have been co-crystallized in a solution of dichloromethane yielding a pure halogen-bonded compound, 3,4,5,6-tetrafluoro-1,2-diiodobenzene–tetraethyl ammonium chloride (2/1), Et4N+·Cl−·2C6F4I2, in the form of translucent needles. [(Et4NCl)(o-C6F4I2)2] packs in theC2/cspace group. The asymmetric unit includes one molecule of DITFB, one Et4N+cation located on a twofold rotation axis, and one chloride anion also located on a twofold rotation symmetry axis. This compound has a

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Kumar, Prasun, Senthilkumar Kailasam, Shaunak Chakraborty, and Manju Bansal. "MolBridge: a program for identifying nonbonded interactions in small molecules and biomolecular structures." Journal of Applied Crystallography 47, no. 5 (2014): 1772–76. http://dx.doi.org/10.1107/s160057671401468x.

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Identification and analysis of nonbonded interactions within a molecule and with the surrounding molecules are an essential part of structural studies, given the importance of these interactions in defining the structure and function of any supramolecular entity.MolBridgeis an easy to use algorithm based purely on geometric criteria that can identify all possible nonbonded interactions, such as hydrogen bond, halogen bond, cation–π, π–π and van der Waals, in small molecules as well as biomolecules. The user can either upload three-dimensional coordinate files or enter the molecular ID correspo

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Zhang, Mei, Jingjing Guo, Tingting Liu, et al. "Aggregation-induced emission based on a fluorinated macrocycle: visualizing spontaneous and ultrafast solid-state molecular motions at room temperature via F⋯F interactions." Journal of Materials Chemistry C 8, no. 42 (2020): 14919–24. http://dx.doi.org/10.1039/d0tc03797d.

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We report the first example of fluorinated macrocycle, where two adjacent 6F-2 macrocycles were linked by two C–F⋯F–C halogen interactions, which endowed the molecule with autonomous and rapid MFC reversibility, within 100 s, at room temperature.

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