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Journal articles on the topic 'Π-π stacking interactions'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

McGaughey, Georgia B., Marc Gagné та Anthony K. Rappé. "π-Stacking Interactions". Journal of Biological Chemistry 273, № 25 (1998): 15458–63. http://dx.doi.org/10.1074/jbc.273.25.15458.

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2

Sharma, Shruti, Benzir Ahmed, Madhab Upadhyaya, Mrinal Jyoti Bezbaruah, Ibrahim Ali та Bipul Bezbaruah. "ab initio Study on the π-π Stacking and Halogen Interaction in Chlorobenzene Systems in Comparison to Chloro Substituted Ethenes". Asian Journal of Chemistry 33, № 2 (2021): 338–44. http://dx.doi.org/10.14233/ajchem.2021.23006.

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This study emphasizes on the π-π stacking and halogen interaction among chlorobenzene in comparison to the interactions in chloro substituted ethene systems. Studies of the stacked chlorobenzene systems, reveal that the π-π stacking interactions energy of the staggered conformation (dihedral angle 120º) gives much more stable stacked model than that of others. We have also studied the variation of π-π stacking interaction in chloro substituted ethene systems (monochloroethene, dichloroethene, trichloroethene and tetrachloroethene) to compare the change in interaction energy values. Among all t

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3

Chan, Sing-Ming, Fung-Kit Tang, Ching-Yau Lam, Chak-Shing Kwan, Sam C. K. Hau та Ken Cham-Fai Leung. "π-Stacking Stopper-Macrocycle Stabilized Dynamically Interlocked [2]Rotaxanes". Molecules 26, № 15 (2021): 4704. http://dx.doi.org/10.3390/molecules26154704.

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The synthesis of mechanically interlocked molecules is valuable due to their unique topologies. With π-stacking intercomponent interaction, e.g., phenanthroline and anthracene, novel [2]rotaxanes have been synthesized by dynamic imine clipping reaction. Their X-ray crystal structures indicate the π-stackings between the anthracene moiety (stopper) on the thread and the (hetero)aromatic rings at the macrocycle of the rotaxanes. Moreover, the length of glycol chains affects the extra π-stacking intercomponent interactions between the phenyl groups and the dimethoxy phenyl groups on the thread. D

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4

Keskin, Ebru, Ummuhan Solmaz, Gun Binzet, Ilkay Gumus, and Hakan Arslan. "Synthesis, characterization and crystal structure of platinum(II) complexes with thiourea derivative ligands." European Journal of Chemistry 9, no. 4 (2018): 360–68. http://dx.doi.org/10.5155/eurjchem.9.4.360-368.1774.

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Thiourea derivatives [N-(di-n-propylcarbamothioyl)-4-fluorobenzamide (HL1) and N-(di-n-propylcarbamothioyl)-4-bromobenzamide (HL2)] and their platinum complexes have been successfully synthesized and structurally characterized by spectroscopic 1H NMR, 13C NMR, COSY, HMQC, and FT-IR techniques. The structure of both complexes was also confirmed by single crystal X-ray diffraction studies. The study of X-ray single crystal diffraction shows that the supramolecular aggregation of the complexes is stabilized via weak interactions as well as stacking interactions such as C-H···π and π···π. The cis-

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5

Oshita, Hiromi, та Yuichi Shimazaki. "π–π Stacking Interaction of Metal Phenoxyl Radical Complexes". Molecules 27, № 3 (2022): 1135. http://dx.doi.org/10.3390/molecules27031135.

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π–π stacking interaction is well-known to be one of the weak interactions. Its importance in the stabilization of protein structures and functionalization has been reported for various systems. We have focused on a single copper oxidase, galactose oxidase, which has the π–π stacking interaction of the alkylthio-substituted phenoxyl radical with the indole ring of the proximal tryptophan residue and catalyzes primary alcohol oxidation to give the corresponding aldehyde. This stacking interaction has been considered to stabilize the alkylthio-phenoxyl radical, but further details of the interact

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6

Zhao, Rundong, та Rui-Qin Zhang. "A new insight into π–π stacking involving remarkable orbital interactions". Physical Chemistry Chemical Physics 18, № 36 (2016): 25452–57. http://dx.doi.org/10.1039/c6cp05485d.

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7

Gu, Jin, Xiaohua Wang, Wenpeng Zhao та ін. "Synthesis of Half-Titanocene Complexes Containing π,π-Stacked Aryloxide Ligands, and Their Use as Catalysts for Ethylene (Co)polymerizations". Polymers 14, № 7 (2022): 1427. http://dx.doi.org/10.3390/polym14071427.

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A family of half-titanocene complexes bearing π,π-stacked aryloxide ligands and their catalytic performances towards ethylene homo-/co- polymerizations were disclosed herein. All the complexes were well characterized, and the intermolecular π,π-stacking interactions could be clearly identified from single crystal X-ray analysis, in which a stronger interaction could be reflected for aryloxides bearing bigger π-systems, e.g., pyrenoxide. Due to the formation of such interactions, these complexes were able to highly catalyze the ethylene homopolymerizations and copolymerization with 1-hexene com

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8

Deng, Ji-Hua, Jie Luo, Yue-Lei Mao та ін. "π-π stacking interactions: Non-negligible forces for stabilizing porous supramolecular frameworks". Science Advances 6, № 2 (2020): eaax9976. http://dx.doi.org/10.1126/sciadv.aax9976.

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Revealing the contribution of π-π stacking interactions in supramolecular assembly is important for understanding the intrinsic nature of molecular assembly fundamentally. However, because they are much weaker than covalent bonds, π-π stacking interactions are usually ignored in the construction of porous materials. Obtaining stable porous materials that are only dependent on π-π stacking interactions, despite being very challenging, could address this concern. Here, we present a porous supramolecular framework (π-1) stabilized only by intermolecular π-π stacking interactions. π-1 shows good t

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9

Rajarajeswari, M., K. Iyakutti, I. Lakshmi, R. Rajeswarapalanichamy, and Y. Kawazoe. "Functionalized single-walled carbon nanotube (5, 0) as a carrier for isoniazid — A tuberculosis drug." International Journal of Computational Materials Science and Engineering 04, no. 03 (2015): 1550014. http://dx.doi.org/10.1142/s2047684115500141.

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Nanostructures functionalized with amino acid are able to penetrate the cell wall. In this first principle study, we have demonstrated that the amino acid alanine functionalized carbon nanotubes (CNTs) (5, 0) can be a drug carrier for the tuberculosis drug isoniazid. Isoniazid is binding with both the non-covalently and covalently functionalized CNTs through the π–π stacking and NH⋯π interactions. The planar structure of isoniazid and hydrophobic nature of CNT promote the π–π stacking interactions. The amine group present in the isoniazid enables the NH⋯π interaction with the delocalized π ele

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10

Carter-Fenk, Kevin, та John M. Herbert. "Reinterpreting π-stacking". Physical Chemistry Chemical Physics 22, № 43 (2020): 24870–86. http://dx.doi.org/10.1039/d0cp05039c.

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Examination of the question “is π-stacking a unique form of dispersion?” reveals that planarity, rather than aromaticity per se, facilitates especially strong interactions between polycyclic aromatic hydrocarbons.

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11

Sowmya, Haliwana B. V., Tholappanavara H. Suresha Kumara, Nagendrappa Gopalpur та ін. "Crystal structures of five (2-chloroquinolin-3-yl)methyl ethers: supramolecular assembly in one and two dimensions mediated by hydrogen bonding and π–π stacking". Acta Crystallographica Section E Crystallographic Communications 71, № 6 (2015): 609–17. http://dx.doi.org/10.1107/s2056989015008233.

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In the molecules of the title compounds, methyl 5-bromo-2-[(2-chloroquinolin-3-yl)methoxy]benzoate, C18H13BrClNO3, (I), methyl 5-bromo-2-[(2-chloro-6-methylquinolin-3-yl)methoxy]benzoate, C19H15BrClNO3, (II), methyl 2-[(2-chloro-6-methylquinolin-3-yl)methoxy]benzoate, C19H16ClNO3, (III), which crystallizes withZ′ = 4 in space groupP212121, and 2-chloro-3-[(naphthalen-1-yloxy)methyl]quinoline, C20H14ClNO, (IV), the non-H atoms are nearly coplanar, but in {5-[(2-chloroquinolin-3-yl)methoxy]-4-(hydroxymethyl)-6-methylpyridin-3-yl}methanol, C18H17ClN2O3, (V), the planes of the quinoline unit and o

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12

Karabıyık, Hasan, Hande Karabıyık та Nazan Ocak İskeleli. "Hydrogen-bridged chelate ring-assisted π-stacking interactions". Acta Crystallographica Section B Structural Science 68, № 1 (2012): 71–79. http://dx.doi.org/10.1107/s0108768111052608.

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A salicylideneaniline (SA) derivative, (6Z)-6-({[2-(hydroxymethyl)phenyl]amino}methylidene)-3,5-dimethoxycyclohexa-2,4-dien-1-one monohydrate, has an increased aromaticity within its hydrogen-bridged chelate ring owing to its NH character. In the reported crystal structure, nonconventional π-stacking interactions, which are referred to as hybrid π-stacking interactions, are observed between a quasiaromatic chelate ring, formed as a result of the resonance-assisted intramolecular hydrogen bond and ordinary aromatic rings. Besides, π-stacking interactions are also seen between two hydrogen-bridg

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13

Winiger, Christian B., Simon M. Langenegger, Oleg Khorev, and Robert Häner. "Influence of perylenediimide–pyrene supramolecular interactions on the stability of DNA-based hybrids: Importance of electrostatic complementarity." Beilstein Journal of Organic Chemistry 10 (July 11, 2014): 1589–95. http://dx.doi.org/10.3762/bjoc.10.164.

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Aromatic π–π stacking interactions are ubiquitous in nature, medicinal chemistry and materials sciences. They play a crucial role in the stacking of nucleobases, thus stabilising the DNA double helix. The following paper describes a series of chimeric DNA–polycyclic aromatic hydrocarbon (PAH) hybrids. The PAH building blocks are electron-rich pyrene and electron-poor perylenediimide (PDI), and were incorporated into complementary DNA strands. The hybrids contain different numbers of pyrene–PDI interactions that were found to directly influence duplex stability. As the pyrene–PDI ratio approach

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14

Kim, Kwang S., S. Karthikeyan та N. Jiten Singh. "How Different Are Aromatic π Interactions from Aliphatic π Interactions and Non-π Stacking Interactions?" Journal of Chemical Theory and Computation 7, № 11 (2011): 3471–77. http://dx.doi.org/10.1021/ct200586g.

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15

Grinev, Vyacheslav, та Alevtina Yegorova. "π-π Stacking Interactions of 3a-Aryl-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-ones, X-Ray and DFT Study". Proceedings 2, № 14 (2018): 1120. http://dx.doi.org/10.3390/iecc_2018-05255.

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Compounds containing benzimidazole moiety in solid state often demonstrate the ability to the formation of π-π stacking interactions. In this work, we focused on the investigation of intermolecular hydrogen bonds and parallel displaced (PD) π-π stacking interactions found in the crystals of titled molecules, both crystallize with Z = 2 in the space group P-1. Differences of the π-π stacking interactions parameters depending on the volume of side aromatic substituent in a homologous series, as well as a theoretical estimation of the energy of these interactions using DFT at two different functi

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16

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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17

Garden, Simon J., Silvia P. Fontes, James L. Wardell, Janet M. S. Skakle, John N. Low та Christopher Glidewell. "Interplay of hydrogen bonds, iodo...nitro interactions and aromatic π...π stacking interactions in iodo-nitroanilines". Acta Crystallographica Section B Structural Science 58, № 4 (2002): 701–9. http://dx.doi.org/10.1107/s0108768102007978.

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Molecules of 2-iodo-5-nitroaniline (I) are linked by N—H...O hydrogen bonds into centrosymmetric dimers and by asymmetric three-centre iodo...nitro interactions into chains, so forming chains of fused centrosymmetric rings: these chains are linked by aromatic π...π stacking interactions to form a three-dimensional structure. In the isomeric 4-iodo-2-nitroaniline (II), each of the two independent molecules forms hydrogen-bonded chains that are linked by two-centre iodo...nitro interactions into sheets of two types, each containing only a single type of molecule: π...π stacking interactions are

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18

Grimme, Stefan. "Do Special Noncovalent π–π Stacking Interactions Really Exist?" Angewandte Chemie International Edition 47, № 18 (2008): 3430–34. http://dx.doi.org/10.1002/anie.200705157.

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19

Rai, Kartik, Vincent Wu, Priya Gupta, David A. Laviska, and Benny C. Chan. "N-Methyl-N-nitroso-p-toluenesulfonamide." Acta Crystallographica Section E Structure Reports Online 70, no. 7 (2014): o782. http://dx.doi.org/10.1107/s1600536814013518.

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The crystal structure of the title compound, C8H10N2O3S, displays predominant C—H...O hydrogen-bonding and π–π stacking interactions. The hydrogen bonds are between the O atoms of the sulfonyl group and H atoms on methyl groups. The π–π stacking interactions occur between adjacent aromatic rings, with a centroid–centroid distance of 3.868 (11) Å. These interactions lead to the formation of chains parallel to (101).

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20

Cortés, Edwar, Rodrigo Abonía, Justo Cobo, and Christopher Glidewell. "Hydrogen-bonded sheet structures in methyl 4-(4-chloroanilino)-3-nitrobenzoate and methyl 1-benzyl-2-(4-chlorophenyl)-1H-benzimidazole-5-carboxylate." Acta Crystallographica Section C Crystal Structure Communications 69, no. 1 (2012): 77–81. http://dx.doi.org/10.1107/s0108270112049669.

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In methyl 4-(4-chloroanilino)-3-nitrobenzoate, C14H11ClN2O4, (I), there is an intramolecular N—H...O hydrogen bond and the intramolecular distances provide evidence for electronic polarization of theo-quinonoid type. The molecules are linked into sheets built from N—H...O, C—H...O and C—H...π(arene) hydrogen bonds, together with an aromatic π–π stacking interaction. The molecules of methyl 1-benzyl-2-(4-chlorophenyl)-1H-benzimidazole-5-carboxylate, C22H17ClN2O2, (II), are also linked into sheets, this time by a combination of C—H...π(arene) hydrogen bonds and aromatic π–π stacking interactions

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21

Gamez, Patrick, Gerard A. van Albada, Ilpo Mutikainen, Urho Turpeinen та Jan Reedijk. "Crystal packing driven by metal–ligand interactions, hydrogen bonds, π–π stacking and anion–π stacking". Inorganica Chimica Acta 358, № 6 (2005): 1975–80. http://dx.doi.org/10.1016/j.ica.2004.12.026.

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22

Fernandes, Ana, Natércia F. Brás, Nuno Mateus, and Victor de Freitas. "A study of anthocyanin self-association by NMR spectroscopy." New Journal of Chemistry 39, no. 4 (2015): 2602–11. http://dx.doi.org/10.1039/c4nj02339k.

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23

Glidewell, Christopher, John N. Low, Janet M. S. Skakle, Solange M. S. V. Wardell та James L. Wardell. "Isomeric iodo-N-(nitrobenzyl)anilines: interplay of hard and soft hydrogen bonds, iodo...nitro interactions and aromatic π...π stacking interactions". Acta Crystallographica Section B Structural Science 60, № 4 (2004): 472–80. http://dx.doi.org/10.1107/s0108768104012017.

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Molecules of 2-iodo-N-(4-nitrobenzyl)aniline, 4-O2NC6H4CH2NHC6H4I-2′ (1) are linked into chains by C—H...O hydrogen bonds. In the isomeric compound 3-iodo-N-(4-nitrobenzyl)aniline (2) a combination of N—H...O and C—H...O hydrogen bonds and iodo...nitro and aromatic π...π stacking interactions links the molecules into a three-dimensional framework structure. The two-dimensional supramolecular structure of 4-iodo-N-(4-nitrobenzyl)aniline (6) is built from a combination of C—H...O and N—H...π(arene) hydrogen bonds and aromatic π...π stacking interactions. 2-Iodo-N-(2-nitrobenzyl)aniline (7) cryst

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24

Rossi, Miriam, Sandjida Aktar, Marissa Davis, et al. "The Grapefruit Effect: Interaction between Cytochrome P450 and Coumarin Food Components, Bergamottin, Fraxidin and Osthole. X-ray Crystal Structure and DFT Studies." Molecules 25, no. 14 (2020): 3158. http://dx.doi.org/10.3390/molecules25143158.

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Coumarins are plant-derived secondary metabolites. The crystal structure of three coumarins—bergamottin, osthole and fraxidin—are described and we analyze intermolecular interactions and their role in crystal formation. Bergamottin is a furanocoumarin found in citrus plants, which is a strong inhibitor of the principal human metabolizing enzyme, cytochrome P450 3A4 (CYP3A4). The crystal structure determinations of three coumarins give us the geometrical parameters and reveal the parallel-displaced π–π stacking and hydrogen bonding intermolecular interactions used for molecular assembly in the

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25

Wang, Cuihong, Yue Jiang, Ruiqin Zhang та Zijing Lin. "Intermolecular π/π and H/π interactions in dimers researched by different computational methods". Journal of Theoretical and Computational Chemistry 13, № 07 (2014): 1450057. http://dx.doi.org/10.1142/s0219633614500576.

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The analysis of π/π and H /π interactions in complexes are a challenging aspect of theoretical research. Due to the different approximations of different levels of theory, results tend to be inconsistent. We compared the reliabilities of HF, SVWN, M06L, PW91, BLYP, B3LYP, BHandHLYP, B97D, MP2, and DFTB-D approaches in researching π/π and H /π interactions by calculating the binding energies of five benzene-containing dimers. The effects of 6-31+G**, 6-311++G** and 6-311++G(2df,2p) basis sets on the results were analyzed too. We found that the DFTB-D and B97D methods combined with the 6-311++G*

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26

Liu, Chun-Sen, Min Hu, Song-Tao Ma, et al. "Coordination Polymers with a Bulky Perylene-Based Tetracarboxylate Ligand: Syntheses, Crystal Structures, and Luminescent Properties." Australian Journal of Chemistry 63, no. 3 (2010): 463. http://dx.doi.org/10.1071/ch09411.

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To explore the coordination possibilities of perylene-based ligands with a larger conjugated π-system, four ZnII, MnII, and CoII coordination polymers with perylene-3,4,9,10-tetracarboxylate (ptc) and the chelating 1,10-phenanthroline (phen) ligands were synthesized and characterized: {[Zn2(ptc)(phen)2](H2O)10}∞ (1), {[Zn3(ptc)(OH)2(phen)2](H2O)3}∞ (2), {[Mn(ptc)0.5(phen)(H2O)2](H2O)1.5}∞ (3), and {[Co(ptc)0.5(phen)(H2O)2](H2O)2.5}∞ (4). Structural analysis reveals that complexes 1 and 2 both take one-dimensional polymeric chain structures with dinuclear and trinuclear units as nodes, respecti

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27

Baydere, Cemile, Merve Taşçı, Necmi Dege, Mustafa Arslan, Yusuf Atalay, and Irina A. Golenya. "Crystal structure and Hirshfeld surface analysis of (E)-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2H)-one." Acta Crystallographica Section E Crystallographic Communications 75, no. 6 (2019): 746–50. http://dx.doi.org/10.1107/s2056989019006182.

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A novel chalcone, C20H20O, derived from benzylidenetetralone, was synthesized via Claissen–Schmidt condensation between tetralone and 2,4,6-trimethylbenzaldehyde. In the crystal, molecules are linked by C—H...O hydrogen bonds, producing R 2 2(20) and R 2 4(12) ring motifs. In addition, weak C—H...π and π-stacking interactions are observed. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (66.0%), H...C/ C...H (22.3%), H...O/O...H (9.3%)

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28

Sao, Soumik, Sumit Naskar, Narottam Mukhopadhyay, Mousumi Das та Debangshu Chaudhuri. "Assisted π-stacking: a strong synergy between weak interactions". Chemical Communications 54, № 86 (2018): 12186–89. http://dx.doi.org/10.1039/c8cc07207h.

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29

Liu, Haochi, Ligang Chen, and Jie Ding. "Adsorption behavior of magnetic amino-functionalized metal–organic framework for cationic and anionic dyes from aqueous solution." RSC Advances 6, no. 54 (2016): 48884–95. http://dx.doi.org/10.1039/c6ra07567c.

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The mechanisms of interactions such as electrostatic interaction, hydrogen bonding, and π–π stacking interaction were discussed for the adsorption of cationic and anionic dyes onto magnetic NH<sub>2</sub>-MIL-101(Al).

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30

Rutledge, Lesley R., and Stacey D. Wetmore. "The assessment of density functionals for DNA–protein stacked and T-shaped complexes." Canadian Journal of Chemistry 88, no. 8 (2010): 815–30. http://dx.doi.org/10.1139/v10-046.

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The present work uses 129 nucleobase – amino acid CCSD(T)/CBS stacking and T-shaped interaction energies as reference data to test the ability of various density functionals with double-zeta quality basis sets, as well as some semi-empirical and molecular mechanics methods, to accurately describe noncovalent DNA–protein π–π and π+–π interactions. The goal of this work is to identify methods that can be used in hybrid approaches (QM/MM, ONIOM) for large-scale modeling of enzymatic systems involving active-site (substrate) π–π contacts. Our results indicate that AMBER is a more appropriate choic

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31

Silva, Nadeesha J., Francisco B. C. Machado, Hans Lischka та Adelia J. A. Aquino. "π–π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions". Physical Chemistry Chemical Physics 18, № 32 (2016): 22300–22310. http://dx.doi.org/10.1039/c6cp03749f.

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32

Mao, Lisong, Yanli Wang та Xiche Hu. "π−π Stacking Interactions in the Peridinin−Chlorophyll−Protein ofAmphidiniumcarterae". Journal of Physical Chemistry B 107, № 16 (2003): 3963–71. http://dx.doi.org/10.1021/jp0276496.

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33

Liu, Yue, Bing-Ya Liu, Pei Hao, Xuan Li, Yi-Xue Li та Jing-Fang Wang. "π-π Stacking mediated drug-drug interactions in human CYP2E1". Proteins: Structure, Function, and Bioinformatics 81, № 6 (2013): 945–54. http://dx.doi.org/10.1002/prot.24260.

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34

Fan, Hailong, Xiang Yu, Yang Liu та ін. "Folic acid–polydopamine nanofibers show enhanced ordered-stacking via π–π interactions". Soft Matter 11, № 23 (2015): 4621–29. http://dx.doi.org/10.1039/c5sm00732a.

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Hybrid nanofibers of polydopamine and folic acid show strong π–π interactions because of the existence of cyclic tetramers, which were observed in MALDI-TOF MS characterizations. The strong interaction between these oligomers in FA–PDA nanofibers promotes the formation of large domains with graphite-like ordered-stacking.

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35

Izuogu, David Chukwuma, Jonnie Niyi Asegbeloyin, Mukesh M. Jotani, and Edward R. T. Tiekink. "2-[(2,4,6-Trimethylbenzene)sulfonyl]phthalazin-1(2H)-one: crystal structure, Hirshfeld surface analysis and computational study." Acta Crystallographica Section E Crystallographic Communications 76, no. 5 (2020): 697–702. http://dx.doi.org/10.1107/s2056989020005101.

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The X-ray crystal structure of the title phthalazin-1-one derivative, C17H16N2O3S {systematic name: 2-[(2,4,6-trimethylbenzene)sulfonyl]-1,2-dihydrophthalazin-1-one}, features a tetrahedral sulfoxide-S atom, connected to phthalazin-1-one and mesityl residues. The dihedral angle [83.26 (4)°] between the organic substituents is consistent with the molecule having the shape of the letter V. In the crystal, phthalazinone-C6-C—H...O(sulfoxide) and π(phthalazinone-N2C4)–π(phthalazinone-C6) stacking [inter-centroid distance = 3.5474 (9) Å] contacts lead to a linear supramolecular tape along the a-axi

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36

Gomes, Ligia R., John Nicolson Low, and James L. Wardell. "Contrasting the supramolecular structures in the isomeric pair 5-bromo-3-nitrosalicylaldehyde phenylhydrazone and 3-bromo-5-nitrosalicylaldehyde phenylhydrazone." Acta Crystallographica Section C Crystal Structure Communications 69, no. 2 (2013): 150–55. http://dx.doi.org/10.1107/s0108270112050822.

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Isomeric 5-bromo-3-nitrosalicylaldehyde phenylhydrazone and 3-bromo-5-nitrosalicylaldehyde phenylhydrazone, C13H10BrN3O3, both crystallize with two molecules in the asymmetric unit. In both isomers, an intramolecular O—H...N hydrogen bond links the hydroxy group and the imine N atom. In the 5-bromo-3-nitro isomer, there are two independent N—H...O hydrogen-bonded chains, each molecule in the asymmetric unit forming its own chain. These chains are then linked to form a three-dimensional framework by a combination of weak C—H...O, C—H...Br, C—H...π and π–π stacking interactions. In the 3-bromo-5

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Glidewell, Christopher, R. Alan Howie, John N. Low, Janet M. S. Skakle, Solange M. S. V. Wardell та James L. Wardell. "Nine isomeric nitrobenzylidene-iodoanilines: interplay of C—H...O hydrogen bonds, iodo...nitro interactions and aromatic π...π stacking interactions". Acta Crystallographica Section B Structural Science 58, № 5 (2002): 864–76. http://dx.doi.org/10.1107/s0108768102009941.

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Nine isomeric nitrobenzylidene-iodoanilines, O2NC6H4CH= NC6H4I [(I)–(IX)], have been synthesized and the structures of all except 4-nitrobenzylidene-4′-iodoaniline (IX) have been analyzed. 2-Nitrobenzylidene-2′-iodoaniline (I) contains isolated molecules, while 3-nitrobenzylidene-2′-iodoaniline (II) and 2-nitrobenzylidene-3′-iodoaniline (IV) both contain chains of molecules linked by C—H...O hydrogen bonds: similar chains in 4-nitrobenzylidene-2′-iodoaniline (III) are further linked by aromatic π...π stacking interactions, forming sheets. In both 3-nitrobenzylidene-3′-iodoaniline and 4-nitrobe

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38

Doveiko, Daniel, Karina Kubiak-Ossowska та Yu Chen. "Estimating Binding Energies of π-Stacked Aromatic Dimers Using Force Field-Driven Molecular Dynamics". International Journal of Molecular Sciences 25, № 11 (2024): 5783. http://dx.doi.org/10.3390/ijms25115783.

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π–π stacking are omnipresent interactions, crucial in many areas of chemistry, and often studied using quantum chemical methods. Here, we report a simple and computationally efficient method of estimating the binding energies of stacked polycyclic aromatic hydrocarbons based on steered molecular dynamics. This method leverages the force field parameters for accurate calculation. The presented results show good agreement with those obtained through DFT at the ωB97X-D3/cc-pVQZ level of theory. It is demonstrated that this force field-driven SMD method can be applied to other aromatic molecules,

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Sarma, Pinku, Rosa M. Gomila, Antonio Frontera, Miquel Barcelo-Oliver та Manjit K. Bhattacharyya. "Cooperative Ternary Assemblies Involving Anion–π/π–π/Anion–π Assemblies and Unconventional Cl⋯Cl Interactions in Cu(II) Coordination Compounds: Experimental and Theoretical Studies". Crystals 13, № 3 (2023): 517. http://dx.doi.org/10.3390/cryst13030517.

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Two coordination compounds of Cu(II), namely, [Cu (phen)2Cl](NO3)·H2O (compound 1) and [Cu2(µ-Cl2)Cl2(Hdmpz)4] (compound 2), where phen = 1,10-phenanthroline and Hdmpz = 3,5-dimethylpyrazole, were synthesized at room temperature and characterized using elemental analysis, TGA, spectroscopic techniques (FT-IR and electronic) and single-crystal X-ray diffraction studies. The cooperative anion–π/π–π/anion–π assemblies involving the coordinated phen, along with the uncoordinated nitrate moieties, played pivotal roles in the stabilization of the crystal structure of compound 1. Unconventional type

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Seth, Saikat Kumar. "Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine." Acta Crystallographica Section E Crystallographic Communications 74, no. 5 (2018): 600–606. http://dx.doi.org/10.1107/s2056989018003857.

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A new mononuclear tetrahedral CoII complex, dichloridobis(imidazo[1,2-a]pyridine-κN 1)cobalt(II), [CoCl2(C7H6N2)2], has been synthesized using a bioactive imidazopyridine ligand. X-ray crystallography reveals that the solid-state structure of the title complex exhibits both C—H...Cl and π–π stacking interactions in building supramolecular assemblies. Indeed, the molecules are linked by C—H...Cl interactions into a two-dimensional framework, with finite zero-dimensional dimeric units as building blocks, whereas π–π stacking plays a crucial role in building a supramolecular layered network. An e

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41

Halder, S., P. C. Mandal, M. Guin, and S. Konar. "Structural Elucidation, Hirshfeld Surface, FMO, Molecular electrostatic potential (MEP) and Fukui function analyses of Quinoline based Schiff base Compound." Журнал структурной химии 64, no. 12 (2023): 119220. http://dx.doi.org/10.26902/jsc_id119220.

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A quinoline-derived Schiff base ligand, namely 2,5-Dimethyl-N1,N4-bis((quinoline-4-yl)-methylene)benzene-1,4-diamine 1 was characterized by single crystal X-ray structural studies that included a thorough examination of visualizing and investigating intermolecular interactions in molecular crystals via the Hirshfeld surface. The crystal packing of 1 displays intermolecular π∙∙∙π stacking interactions, resulting in a one-dimensional array. The major role of π∙∙∙π stacking interactions in stabilizing the crystal is also supported by the pre-eminence of dispersion energy over the other components

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42

Xu, Jiaxi. "Recent Advances in π-Stacking Interaction-Controlled Asymmetric Synthesis". Molecules 29, № 7 (2024): 1454. http://dx.doi.org/10.3390/molecules29071454.

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The π-stacking interaction is one of the most important intramolecular and intermolecular noncovalent interactions in organic chemistry. It plays an important role in stabilizing some structures and transition states in certain reactions via both intramolecular and intermolecular interactions, facilitating different selectivities, such as chemo-, regio-, and stereoselectivities. This minireview focuses on the recent examples of the π-stacking interaction-controlled asymmetric synthesis, including auxiliary-induced asymmetric synthesis, kinetic resolution, asymmetric synthesis of helicenes and

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Kaafarani, Bilal R., Brigitte Wex, Allen G. Oliver, Jeanette A. Krause Bauer та Douglas C. Neckers. "π–π-Stacking and nitro–π-stacking interactions of 1-(4-nitrophenyl)-4-phenyl-2,4-bis(phenylethynyl)butadiene". Acta Crystallographica Section E Structure Reports Online 59, № 2 (2003): o227—o229. http://dx.doi.org/10.1107/s1600536803001569.

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Corne, Valeria, Ariel M. Sarotti, Carmen Ramirez de Arellano, Rolando A. Spanevello та Alejandra G. Suárez. "Experimental and theoretical insights in the alkene–arene intramolecular π-stacking interaction". Beilstein Journal of Organic Chemistry 12 (28 липня 2016): 1616–23. http://dx.doi.org/10.3762/bjoc.12.158.

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Chiral acrylic esters derived from biomass were developed as models to have a better insight in the aryl–vinyl π-stacking interactions. Quantum chemical calculations, NMR studies and experimental evidences demonstrated the presence of equilibriums of at least four different conformations: π-stacked and face-to-edge, each of them in an s-cis/s-trans conformation. The results show that the stabilization produced by the π–π interaction makes the π-stacked conformation predominant in solution and this stabilization is slightly affected by the electron density of the aromatic counterpart.

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Speetzen, Erin D., Chideraa I. Nwachukwu, Nathan P. Bowling та Eric Bosch. "Complementary, Cooperative Ditopic Halogen Bonding and Electron Donor-Acceptor π-π Complexation in the Formation of Cocrystals". Molecules 27, № 5 (2022): 1527. http://dx.doi.org/10.3390/molecules27051527.

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This study expands and combines concepts from two of our earlier studies. One study reported the complementary halogen bonding and π-π charge transfer complexation observed between isomeric electron rich 4-N,N-dimethylaminophenylethynylpyridines and the electron poor halogen bond donor, 1-(3,5-dinitrophenylethynyl)-2,3,5,6-tetrafluoro-4-iodobenzene while the second study elaborated the ditopic halogen bonding of activated pyrimidines. Leveraging our understanding on the combination of these non-covalent interactions, we describe cocrystallization featuring ditopic halogen bonding and π-stackin

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Zhang, You-Ming, Yong-Fu Li, Kai-Peng Zhong та ін. "A bis-naphthalimide functionalized pillar[5]arene-based supramolecular π-gel acts as a multi-stimuli-responsive material". New Journal of Chemistry 42, № 19 (2018): 16167–73. http://dx.doi.org/10.1039/c8nj03583k.

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A novel approach for the design of multi-stimuli-responsive supramolecular functional materials was successfully developed by introducing the competition of π–π stacking and cation–π interactions into a pillar[5]arene-based supramolecular π-gel (MP5-G).

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Rayni, Ibtissam, Youness El Bakri, Chin-Hung Lai, L'houssaine El Ghayati, El Mokhtar Essassi, and Joel T. Mague. "Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile." Acta Crystallographica Section E Crystallographic Communications 75, no. 1 (2019): 21–25. http://dx.doi.org/10.1107/s2056989018017267.

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In the title molecule, C21H25N3O, the 1-decyl substituents are in an extended conformation and intercalate in the crystal packing to form hydrophobic bands. The packing is further organized by π–π-stacking interactions between pyrrole and phenyl rings [centroid–centroid distance = 3.6178 (11) Å] and a C=O...π(pyrrole) interaction [3.447 (2) Å]. Hirshfeld surface analysis indicates that the H...N/N...H interactions make the highest contribution (17.4%) to the crystal packing.

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Mekala, Shekar, Kyle C. Peters, Kenneth D. Singer, and Richard A. Gross. "Biosurfactant-functionalized porphyrin chromophore that forms J-aggregates." Organic & Biomolecular Chemistry 16, no. 39 (2018): 7178–90. http://dx.doi.org/10.1039/c8ob01655k.

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Boro, Mridul, Trishnajyoti Baishya, Antonio Frontera, Miquel Barceló-Oliver та Manjit K. Bhattacharyya. "Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies". Crystals 14, № 4 (2024): 318. http://dx.doi.org/10.3390/cryst14040318.

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Two new coordination compounds comprising Mn(II) and Cu(II) viz. [Mn(bz)2(Hdmpz)2(H2O)] (1) and [Cu(crot)2(Hdmpz)2] (2) (where, bz = benzoate; crot = crotonate; Hdmpz = 3, 5-dimethyl pyrazole) were synthesized and characterized. The characterization involved a single crystal X-ray diffraction technique, FT-IR spectroscopy, electronic spectroscopy, TGA, and elemental analyses. Compounds 1 and 2 crystallize as mononuclear entities of Hdmpz with penta-coordinated Mn(II) and hexa-coordinated Cu(II), respectively. These complexes exhibit distorted trigonal bipyramidal and distorted octahedral geome

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Rudyak, Vladimir Yu, Alexey A. Gavrilov, Daria V. Guseva, Shih-Huang Tung та Pavel V. Komarov. "Accounting for π–π stacking interactions in the mesoscopic models of conjugated polymers". Molecular Systems Design & Engineering 5, № 6 (2020): 1137–46. http://dx.doi.org/10.1039/d0me00034e.

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