Relevant bibliographies by topics / Π-π stacking interactions

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Π-π stacking interactions'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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

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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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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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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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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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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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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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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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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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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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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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Dissertations / Theses on the topic "Π-π stacking interactions"

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Poudel, Pramod Prasad. "NOVEL AROMATIC ION–PAIRS: SYNERGY BETWEEN ELECTROSTATICS AND Π-FACE AROMATIC INTERACTIONS". UKnowledge, 2012. http://uknowledge.uky.edu/chemistry_etds/4.

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This dissertation focuses on the design and study of charged aromatic molecules where weak π-π interactions synergize with electrostatic interactions to enhance the overall interaction between aromatic moieties. Each chapter investigates some aspect of this hypothetical synergy between electrostatics and π-face aromatic cohesion. The first chapter unveiled the importance of electrostatics in the intramolecular stacking of flexible aromatic molecular templates 1-2Br and 2a. While our previous studies found dicationic molecular template 1-2Br to have intramolecular π-stacking between electron po
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Spata, Vincent Anthony. "PHOTOINITIATED-PROCESSES IN ADENINE OLIGONUCLEOTIDES: EXAMINING THE NATURE OF π-STACKING INTERACTIONS IN MULTI-CHROMOPHORE SYSTEMS". Diss., Temple University Libraries, 2016. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/388262.

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Chemistry<br>Ph.D.<br>DNA provides the genetic code which is almost universal in all living organisms. When DNA is exposed to ultra-violet light it can cause cell degradation and mutation which are two of the major causes which lead to cancer. The nature of decay in DNA oligomers is a widely studied topic. Fluorescence and Transient Absorption (TA) experiments on polynucleotides which compare the behavior of the decay to the monomer bases have revealed the presence of longer-lived components in the multimeric systems. There has been heated debate over the character of the excited states respon
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Kuter, David. "Towards a fragment approach to haemozoin inhibiting antimalarials : exploration of coordination and π-stacking interactions with Fe(III)PPIX by spectroscopy and synthesis". Master's thesis, University of Cape Town, 2009. http://hdl.handle.net/11427/9562.

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Includes bibliographical references (leaves 116-122).<br>Investigation of coordination and π-stacking interactions with ferriprotoporphyrin IX (Fe(III)PPIX) using a fragment approach was undertaken in order to propose and synthesise novel compounds which followed a hypothesised mechanism of action to inhibit β-haematin formation. Coordination of a series of pyridines, imidazoles, amines and phenolates with Fe(III)PPIX, and n-stacking interactions of these compounds with protoporphyrin IX (PPIX) and Fe(III)PPIX were measured in 40% (v/v) aq. DMSO by spectrophotometric titration.
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Yao-JhongLiou та 劉耀中. "Green Fluorescent Protein Chromophore Analogues:Synthesis, Thermoisomerization and Discussion of π–π Stacking Interaction". Thesis, 2018. http://ndltd.ncl.edu.tw/handle/6de4bb.

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Book chapters on the topic "Π-π stacking interactions"

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Hayes, Wayne, and Barnaby W. Greenland. "Donor–Acceptor π–π Stacking Interactions: From Small Molecule Complexes to Healable Supramolecular Polymer Networks." In Supramolecular Polymer Networks and Gels. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-15404-6_4.

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Wheeler, Steven E. "Unraveling the Origin of Substituents Effects in π-Stacking Interactions." In Challenges and Advances in Computational Chemistry and Physics. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-14163-3_14.

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Petrov, Petar, and Levon Terlemezyan. "Noncovalent Functionalization of Electrically Conductive Nanotubes by Multiple Ionic or π-π Stacking Interactions with Block Copolymers." In Surface Modification of Nanotube Fillers. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527635085.ch3.

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Majumder, Moumita, and N. Sathyamurthy. "A theoretical investigation on the effect of π–π stacking interaction on 1H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems." In Highlights in Theoretical Chemistry. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-31750-7_5.

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"Self-healing Materials." In Stimuli-Responsive Materials: From Molecules to Nature Mimicking Materials Design. The Royal Society of Chemistry, 2016. http://dx.doi.org/10.1039/bk9781849736565-00348.

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This chapter outlines fundamental and more advanced concepts in self-healing of materials. Although the primary focus is on molecular processes and chemical reactions leading to self-healing materials, physical processes associated with shape memory metals and metal oxides are also discussed. Specifically, the role of the following chemical reactions and physical processes is discussed: covalent bonds, reversible cycloaddition reactions, exchange reactions, stable free radical-mediated reshuffle reactions, heterocyclic compounds and carbohydrates in polyurethanes, supramolecular chemistry, hyd
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F. Nour, Hany, Ahmed M. Salama, Badria H.A. Al-Dhuwayin, and Amal F. Seliem. "Low-molecular-weight hydrogels: Synthetic methodologies, gelation mechanisms, and biomedical applications." In Hydrogels and Nanogels - Applications in Medicine [Working Title]. IntechOpen, 2023. http://dx.doi.org/10.5772/intechopen.1002012.

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Low-molecular-weight hydrogels (LMWHs) have garnered widespread focus as versatile soft materials due to their distinctive characteristics and potential applications. LMWHs are synthesized from small molecules that, upon assembly, form entangled network aggregates via weak noncovalent interactions, including hydrogen bonding, van der Waals forces, and π-π stacking interactions. LMWHs are distinguished by their unique ability to absorb and retain large quantities of water, allowing them to imitate biological systems. Despite their poor mechanical properties, LMWHs are widely used in various med
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Antoinette Ann Delgado, Alexis, Alan Humason, and Elfi Kraka. "Pancake Bonding Seen through the Eyes of Spectroscopy." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.99747.

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From local mode stretching force constants and topological electron density analysis, computed at either the UM06/6-311G(d,p), UM06/SDD, or UM05-2X/6–31++G(d,p) level of theory, we elucidate on the nature/strength of the parallel π-stacking interactions (i.e. pancake bonding) of the 1,2-dithia-3,5-diazolyl dimer, 1,2-diselena-3,5-diazolyl dimer, 1,2-tellura-3,5-diazolyl dimer, phenalenyl dimer, 2,5,8-tri-methylphenalenyl dimer, and the 2,5,8-tri-t-butylphenalenyl dimer. We use local mode stretching force constants to derive an aromaticity delocalization index (AI) for the phenalenyl-based dime
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Enoki, Toshiaki, Morinobu Endo, and Masatsugu Suzuki. "Electronic Structures." In Graphite Intercalation Compounds and Applications. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195128277.003.0007.

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In the structure of graphite, graphene hexagon sheets are stacked in an AB stacking mode as shown in Figure 1.3. Such as mode is characterized by strong in-plane C-C bonds and weak interlayer interaction. This structural feature imparts two-dimensionality to its electronic structure. In the in-plane hexagon carbon network, the combination of sp2 σ- and π-bonds is the origin of the strong intralayer interaction, while the overlap of π-bonds between adjacent graphene sheets contributes to the weak interlayer interaction. In discussing the electronic properties around the Fermi energy, which is p
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Taneri, Sencer. "A Stochastic Mechanism for DNA Melting." In Applied Biomathematics for Nucleic Acid Chemistry and Protein Folding: Quantitative Simulations. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815179965123010004.

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In Chapter 1, we have DNA as a kind of nucleic acid consisting of two strands which are made up of two Watson-Crick base pairs: adenine-thymine (AT) and guanine-cytosine (GC). There are three components of the total energy. These are the inharmonic stacking interaction, hydrogen bond interaction and kinetic energy. Morse potential is used to mimic the hydrogen bond interaction between bases on the opposite strands for the overlapping π electrons, when two neighboring bases move out of the stack. The AT pair has 2 hydrogen bonds and the GC pair has 3 of them. The &lt;b&gt;π&lt;/b&gt;&amp;nbsp;e
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Okoth, Kevin Otieno, Ruth Nduta Wanjau, and Maurice Otieno Odago. "Semiconductor Nanocomposites-Based Photoelectrochemical Aptamer Sensors for Pharmaceuticals Detection." In Research Anthology on Synthesis, Characterization, and Applications of Nanomaterials. IGI Global, 2021. http://dx.doi.org/10.4018/978-1-7998-8591-7.ch030.

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Development of sensors for pharmaceuticals has become very essential. This is due to the need to monitor the release and toxicological effects of pharmaceuticals into the environment. In this work, the authors explored bismuth sulphide (Bi2S3) nanorods and graphene as photoactive material for constructing a photoelectrochemical (PEC) aptasensor for sulfadimethoxine (SDM) detection, exhibiting high sensitivity, stability, and reproducibility. In another experiment, Mo-doped BiVO4 (Mo-BiVO4) and graphene nanocomposites were explored as photoactive material to construct a visible light-driven pho
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Conference papers on the topic "Π-π stacking interactions"

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Malenov, Dušan P., Jelena P. Blagojević Filipović, and Snežana D. Zarić. "Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.625m.

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The effects of alkyl substituents on stacking interactions of aromatic ligands in organometallic compounds were studied on two most common ligands with substituents –pentamethylcyclopentadienyl (Cp*) and 1-methyl-4-sopropylbenzene (p-cymene). The analysis of geometries of interactions found in crystal structures deposited in the Cambridge Structural Database indicated that substituents are involved in interactions with aromatic rings, indicating the combination of stacking and C-H/π interactions for both Cp* and p-cymene ligands. Quantum chemical calculations on p-cymene half-sandwich rutheniu
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Zheng, Zhuoyuan, Akash Singh, and Yumeng Li. "Molecular Dynamic Simulation Study on Soy Protein As Drug Delivery Vehicle." In ASME 2020 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/imece2020-23590.

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Abstract Protein-based drug carriers are promising candidates for efficient drug delivery among the available potential colloidal carrier systems, due to their low cytotoxicity, abundance, renewability, diverse functional groups and interactions, and high drug loading capacity, etc. In this study, molecular dynamics (MD) simulations are performed to study the mechanisms of 11S molecule of soy protein as drug delivery vehicle to attach allyl isothiocyanate (AITC) and doxorubicin (DOX) drugs. The intermolecular interactions between protein and drugs are investigated; and the loading capacities o
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JAYATILAKA,, GEHAN, MOHAMMAD MOEIN MOHAMMADI, and MEHRAN TEHRANI. "INVESTIGATING STRESS TRANSFER AND FAILURE MECHANISMS IN GRAPHENE OXIDE-CELLULOSE NANOCRYSTALS FILMS." In Thirty-sixth Technical Conference. Destech Publications, Inc., 2021. http://dx.doi.org/10.12783/asc36/35862.

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Graphene oxide (GO) films have great potential for aerospace, electronics, and renewable energy applications. GO sheets are low-cost and water-soluble and retain some of Graphene’s exceptional properties once reduced. GO or reduced GO (rGO) sheets within a film interact with each other via secondary bonds and cross-linkers. These interfacial interactions include non-covalent bonds such as hydrogen bonding, ionic bonding, and π-π stacking. Stress transfer and failure mechanisms in GO and rGO films, specifically how linkers affect them, are not well understood. The present study investigates the
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Wijenayake, U., A. Kumara, S. Langappuli, and J. Samaranayake. "Enhancing the Performance of Petroleum Bitumen 60/70 through Modification with Crude Naphthalene." In 5th International Conference on Advances in Highway Engineering & Transportation Systems 2024, edited by H. R. Pasindu. Transport Engineering Division, Department of Civil Engineering, University of Moratuwa, 2024. https://doi.org/10.31705/icahets.2024.5.

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Bitumen, a viscous mixture of hydrocarbons, is a key substance in the asphalt mixtures due to its binding and heating qualities. Most common challenges in asphalt pavements such as rutting, cracking, and deformation at moderate to high temperatures persist in asphalt pavements, necessitating the to enhance performance of bitumen. Modification of 60/70 penetration grade bitumen, by adding naphthalene was studied to mitigate the distresses appear on local road surfaces; mainly age hardening cracks and plastic deformations. As a modifier, Naphthalene is a polycyclic aromatic hydrocarbon, is intro
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Koyimatu, Muhamad, Hideto Shimahara, Kimikazu Sugimori, Kazutomo Kawaguchi, Hiroaki Saito та Hidemi Nagao. "Π-Stacking Interaction between Heterocyclic Rings in a Reaction Field of Biological System". У Proceedings of the 12th Asia Pacific Physics Conference (APPC12). Journal of the Physical Society of Japan, 2014. http://dx.doi.org/10.7566/jpscp.1.012055.

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