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: 15 July 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 the chloro substituted ethene systems, stacked tetrachloroethene monomer gives more stable conformation with more negative interaction energy value.
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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. Dynamic combinatorial library has shown at best 84% distribution of anthracene-threaded phenanthroline-based rotaxane, coinciding with the crystallography in that the additional π-stacking intercomponent interactions could increase the thermodynamic stability and selectivity of the rotaxanes.
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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-[Pt(L1-S,O)2 showed C–H···π and π···π stacking interactions, whereas only C–H···π stacking interaction was observed in cis-[Pt(L2-S,O)2]. In addition, the strong classical and non-classical intermolecular hydrogen bonds are not found in the prepared complexes. Therefore, it can be said that the C–H···π and π···π stacking interactions play an important role in the formation of supramolecular structures of the complexes.
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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 interaction are still unclear. In this review, we discuss the effect of the π–π stacking interaction of the alkylthio-substituted phenoxyl radical with an indole ring.
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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 comonomer, even without any additiveson the aryloxide group, which showed striking contrast to other half-titanocene analogues, implying the positive influence of π,π-stacking interaction in enhancing the catalytic performances of the corresponding catalysts. Moreover, it was found that addition of external pyrene molecules was capable of boosting the catalytic efficiency significantly, due to the formation of a stronger π,π-stacking interaction between the complexes and pyrene molecules.
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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 thermal and chemical stability not only in various organic solvents but also in aqueous solution in a broad pH range. Furthermore, featuring one-dimensional channels with dangling thiolate groups, π-1 exhibits excellent Hg2+ removal performance, with adsorption capacity as high as 786.67 mg g−1 and an adsorption ratio as high as 99.998%. In addition, π-1 also shows high adsorption selectivity to Hg2+ in the presence of a series of interfering ions.
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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 electron cloud of CNT.
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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 poor pyridinium and electron rich xylylene moieties, no such stacking interaction was observed in the neutral analog 2a. Chapter two systematically explored the stacking pattern of electron poor aromatics in the form of oxygen- and / or nitrogen- substituted triangulenium cations, [1(NR)3]+ and [1(O)3(OH)3]+. As indicated in the chemical literature, triazatriangulenium cations [1(NR)3]+ with N- ethyl (and longer alkyl chains) chains were found to pack as face-to-face dimers. This study found the formation of columnar, face-to-face, n-meric association between aromatic cations in the structures with decreased steric interactions of the side chains in the stacking planes ([1(NMe)3]+ and [1(O)3(OH)3]+). Similar iso-structural triangulene based aromatic anions, (2)- and (3)2- didn’t indicate any facial interactions in the solid states. The possible synergy between unit charge electrostatics and π-face aromatic interactions was explored in aromatic ion pairs 1•2 of triangulene based aromatic cations and aromatic anions. This charge-assisted π-π stacking seems to be the novel way of getting strong π-system interactions where the strongest non-covalent force and the weakest non-covalent force: ionic bonding and π-stacking respectively synergize together. The π-π interaction between ionic aromatics in the solid state was investigated by means of single crystal x-ray diffraction and powder x-ray diffraction (PXRD). The interaction in the solution state was examined by UV-Vis spectroscopy, electrospray ionization mass spectroscopy (ESI-MS) and electrochemical studies. Studies found that optimal synergy was possible only in the ion pairs with no steric interactions of alkyl (or aryl) side chains in the stacking planes (1(O)3•2 & 1(NMe)3•2) and the interaction was found to be comparable with the strongest radical-assisted π-stacking described in the chemical literature.
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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 responsible for the long-lived signals. Theoretical methods are well suited to compliment experiment by providing a description of processes and physical properties on the molecular level. We have studied π-stacked adenines in the gas-phase with Quantum Mechanical (QM) methods, but also in the helical environment using high-level ab initio methods, classical simulations and the combination of the two (QM/MM). Inclusion of the environmental interactions dramatically alters the shape of the potential energy surfaces due to steric interactions from the backbone and interactions with the surrounding bases and environment. This work examines the complete picture of photophysical processes occurring in adenine oligonucleotides within the helical environment after the absorption of a photon: the nature of initial absorption and the subsequent radiative and non-radiative decay pathways. It contributes key discoveries inherent to the mechanisms which govern photo-initiated processes in DNA, and also contributes to our fundamental knowledge of the photophysical behavior of π-stacked chromophores. The work reveals the effects of π-stacking interactions and the environment on photo-initiated processes in oligonucleotides. It reveals that excitonic coupling is responsible for the key differences in features in the absorption spectrum of adenine oligomers compared to the isolated bases, illustrates the role of charge transfer (CT) mixing in both absorption and decay processes, and the importance of bonded excimers in deactivation. The work also illustrates that CT excimers are responsible for the long-lived signals evidenced in Transient Absorption and Fluorescence experiments and that neutral excimers can exist within the DNA helical environment. It also adds to the discussion in the field on the nature of photodecay mechanisms occurring within the DNA helix.<br>Temple University--Theses
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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, hydrogen bonding, metal–ligand coordination, π–π stacking, ionic and host–guest interactions, chemo-mechanical self-healing, encapsulation and remote self-healing.
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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 medical applications due to their easy preparation, biocompatibility, and low toxicity. Smart LMWHs demonstrate responsiveness to external stimuli, such as light, temperature, enzymes, or pH, rendering them ideally adapted for various controlled drug delivery applications. LMWHs have been extensively employed in different biomedical applications, including drug delivery, tissue engineering and cell culture, wound healing, and biofabrication. In this chapter, we aim to explore the potential of LMWHs as drug delivery vehicles for a range of medications, focusing on the different synthetic strategies, gelation processes, and drug-loading and releasing mechanisms.
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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 dimers and their monomers as to determine the effect of substitution and dimerization on aromaticity, as well as determining what bond property governs alterations in aromaticity. Our results reveal the strength of the C⋯C contacts and of the rings of the di-chalcodiazoyl dimers investigated decrease in parallel with decreasing chalcogen⋯chalcogen bond strength. Energy density values Hb suggest the S⋯S and Se⋯Se pancake bonds of 1,2-dithia-3,5-diazolyl dimer and the 1,2-diselena-3,5-diazolyl dimer are covalent in nature. We observe the pancake bonds, of all phenalenyl-based dimers investigated, to be electrostatic in nature. In contrast to their monomer counterparts, phenalenyl-based dimers increase in aromaticity primarily due to CC bond strengthening. For phenalenyl-based dimers we observed that the addition of bulky substituents steadily decreased the system aromaticity predominately due to CC bond weakening.
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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 particularly important for the electronic structure of GICs, the π-electron orbitals play an essential role, giving graphite its unique properties. On the other hand, σ-bands, which have larger energy than π-bands, are located far from the Fermi energy. Thus they do not contribute to any serious change in the electronic properties when intercalates are introduced in the graphitic galleries. Here, we start with the electronic structure of graphite on the basis of the tight binding model. The discussion is first devoted to a graphene sheet, which is considered to be an infinite 2D hexagonal conjugated π-electron system (Wallace, 1947). Figure 5.la presents a unit cell of graphene sheet comprising two kinds of carbon atoms, α and β, where τ2 is the vector connecting the two atoms. The corresponding Brillouin zone in the reciprocal lattice is shown in Figure 5.1b.
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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;electrons obey Bose - Einstein (BE) statistics, and the overlapping of them results in quantum fluctuation. It will be shown that this can be simplified into &lt; Δy(t)Δy(t) &gt;= 2DqΔt type fluctuation between the base pairs. Thus, a metropolis algorithm can be developed for the total potential energy by superposing two potential energy terms as well as including the quantum fluctuation in terms of random displacement of the &lt;b&gt;π&lt;/b&gt;&amp;nbsp;electrons. So, one can calculate the melting temperature of base pairs.
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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 photoelectrochemical biosensor. Graphene in the nanocomposites was very essential in immobilizing streptomycin aptamer through π-π stacking interaction. Finally, graphene doped CdS (GR-CdS) synthesized via one pot hydrothermal technique and gold nanoparticles (Au NPs) were employed to construct a PEC aptasensor for diclofenac (DCF).
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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 ruthenium(II) compound showed that additional C-H/π interactions significantly strengthen stacking interactions, since the B97D2/def2-TZVP interaction energy between two p-cymene complexes is -7.56 kcal/mol, while the interaction energy between two corresponding benzene complexes is -3.93 kcal/mol. Ruthenium p-cymene complexes can engage in stacking interactions with large horizontal displacements combined with interactions between the substituents, with a significant interaction energy of -4.57 kcal/mol. These studies show that substituents strengthen stacking interactions of coordinated aromatic rings and modulate their geometries by providing additional simultaneous interactions.
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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 of the protein molecules are calculated and compared with experiments. It is found that, for the AITC system, both nonpolar and polar residues of protein have the ability to adsorb AITCs; particularly, the polar residues serve as the primary active sites for the stable attachment of the drug molecules through the electrostatic (dipole-dipole) interactions. For the DOX system, however, the main driving force become the π-π stacking (the van der Waals interactions) among the aromatic rings of DOX and protein. In addition to pristine protein, different denaturation processes are found to be able to increase the exposure of active sites, therefore, enhance the loading efficiency of the protein carriers.
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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 influence of inter-particle interactions and film structures, focusing on hydrogen bonds introduced via cellulose nanocrystals (CNC), on failure and stress-transfer of the GO and rGO films. To this end, GO films with CNC crosslinkers were made, followed by a chemical reduction. The few-micron thick films were characterized using tensile testing. All tested films exhibited a brittle failure and achieved tensile strengths and modulus in the ~40-85 MPa and ~3.5-9 GPa ranges, respectively. To reveal stress transfer mechanisms in each sample, tensile in-situ Raman spectroscopy testing was carried out. By monitoring the changes in bandwidth and position of Raman bands while stretching the film, useful information such as sheet slippage and cross-linker interactions were gathered. The addition of CNC enhanced modulus but degraded strength for both GO and rGO films. Interestingly, the Raman G-peak shift at failure, indicative of stress transfer to individual GO/rGO particles, is commensurate with the films’ strengths. Correlating these results with the structure and composition of different films reveals new understanding of stress transfer between GO/rGO particles, paving the way for the scalable manufacturing of strong and stiff GO-based films.
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4

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 introduced into the bitumen matrix through physical blending. Due to its aromatic structure, naphthalene can potentially interact with the bitumen components via π-π stacking interactions and lead to changes in rheological properties of bitumen without altering the fundamental structure of bitumen molecules. The primary goals are to obtain finely structured bitumen, to maximize aggregate coating ability, to obtain workable asphalt mixtures at low bitumen content, to find cures for common asphalt mixture diseases, and to achieve environmental and economic benefits. The methodology for this modification is that crude naphthalene was blended with the base 60/70 bitumen at varied quantities under controlled ambient and laboratory conditions. This modification mainly changes the rheological properties of bitumen such as viscosity, softening point, penetration and resistance to temperature variations which intended to increase bitumen’s resistance to deformation under load, especially at high temperatures, thus improving the overall performance and durability of asphalt pavements. Most importantly naphthalene modified bitumen can increase the aggregate coating ability of asphalt mixtures significantly. A more uniform dispersion of the resulting structure can lead to a reduction in the formation of weak spots within the asphalt mixture, thereby improving its overall durability and longevity. With this more arranged structure bitumen surface can achieve more visually fine texture and clear appearance such as mirror surfaces while maintaining the skid values. By evaluating performance grade values, this is the cheapest but yet effective binder modification. Because of the homogeneity of the structure, adhesion is improving and leads to work as a moderate raincoat effect on the surface of asphalt. Moreover, it is expected to exhibit increased stiffness, which enhances the stability of the Marshall mix. Naphthalene’s stiffening effect on bitumen enhances the mixture's ability to distribute loads evenly, reducing the likelihood of localized stress and pavement damage. The flow values of the modified asphalt mix may decrease due to the stiffening effect of naphthalene on the bitumen and that suggests a less plastic and more rigid mix, which could be beneficial in reducing permanent deformation. Low flow values contribute to a higher load-bearing capacity for asphalt pavements. Considering to its low bitumen content, this will be the optimal solution for fuel delivery and an answer to the increased cost of materials as a result of the present economic downturn. Also, the resulted darker asphalt surface absorbs more solar radiation, leading to higher surface temperatures. This natural heat absorption can help facilitate the self-healing properties of the asphalt. This research contributes to the growing body of knowledge on bitumen modification and offers practical insights into the use of naphthalene as an effective and economical additive for improving overall asphalt performance.
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5

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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