Relevant bibliographies by topics / Sigma-Hole interactions

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

Academic literature on the topic 'Sigma-Hole interactions'

Author: Grafiati
Published: 8 June 2024
Last updated: 31 July 2025

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Journal articles on the topic "Sigma-Hole interactions"

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Lim, Jason Y. C., and Paul D. Beer. "Sigma-Hole Interactions in Anion Recognition." Chem 4, no. 4 (2018): 731–83. http://dx.doi.org/10.1016/j.chempr.2018.02.022.

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Pinheiro, Pedro de Sena Murteira, Daniel Alencar Rodrigues, Marina Amaral Alves та ін. "Theoretical and experimental characterization of 1,4-N⋯S σ-hole intramolecular interactions in bioactive N-acylhydrazone derivatives". New Journal of Chemistry 42, № 1 (2018): 497–505. http://dx.doi.org/10.1039/c7nj03543h.

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Aakeröy, Christer B., Saman Alavi, Lee Brammer, et al. "Computational approaches and sigma-hole interactions: general discussion." Faraday Discussions 203 (2017): 131–63. http://dx.doi.org/10.1039/c7fd90061a.

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Quiñonero, D. "Sigma-hole carbon-bonding interactions in carbon–carbon double bonds: an unnoticed contact." Physical Chemistry Chemical Physics 19, no. 23 (2017): 15530–40. http://dx.doi.org/10.1039/c7cp01780d.

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Julia, Bamberger, Ostler Florian, and García Mancheño Olga. "Frontiers in Halogen and Chalcogen‐Bond Donor Organocatalysis." ChemCatChem 11 (August 2, 2019): 5198–211. https://doi.org/10.1002/cctc.201901215.

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Hendinejad, Niloufar, and Qadir K. Timerghazin. "Biological control of S-nitrosothiol reactivity: potential role of sigma-hole interactions." Physical Chemistry Chemical Physics 22, no. 12 (2020): 6595–605. http://dx.doi.org/10.1039/c9cp06377c.

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S-Nitrosothiols, ubiquitous biological derivatives of nitric oxide, can engage in σ-hole/bonding with Lewis bases, which, in combination with hydrogen bonding with Lewis acids, could be the basis of enzymatic control of S-nitrosothiol reactions.
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Weinhold, Frank. "Anti-Electrostatic Pi-Hole Bonding: How Covalency Conquers Coulombics." Molecules 27, no. 2 (2022): 377. http://dx.doi.org/10.3390/molecules27020377.

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Intermolecular bonding attraction at π-bonded centers is often described as “electrostatically driven” and given quasi-classical rationalization in terms of a “pi hole” depletion region in the electrostatic potential. However, we demonstrate here that such bonding attraction also occurs between closed-shell ions of like charge, thereby yielding locally stable complexes that sharply violate classical electrostatic expectations. Standard DFT and MP2 computational methods are employed to investigate complexation of simple pi-bonded diatomic anions (BO−, CN−) with simple atomic anions (H−, F−) or
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Lee, Jiwon, Lucia Myongwon Lee, Zachary Arnott, Hilary Jenkins, James F. Britten, and Ignacio Vargas-Baca. "Sigma-hole interactions in the molecular and crystal structures of N-boryl benzo-2,1,3-selenadiazoles." New Journal of Chemistry 42, no. 13 (2018): 10555–62. http://dx.doi.org/10.1039/c8nj00553b.

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Jiao, Yinchun, and Frank Weinhold. "What Is the Nature of Supramolecular Bonding? Comprehensive NBO/NRT Picture of Halogen and Pnicogen Bonding in RPH2···IF/FI Complexes (R = CH3, OH, CF3, CN, NO2)." Molecules 24, no. 11 (2019): 2090. http://dx.doi.org/10.3390/molecules24112090.

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We employ a variety of natural bond orbital (NBO) and natural resonance theory (NRT) tools to comprehensively investigate the nature of halogen and pnicogen bonding interactions in RPH2···IF/FI binary complexes (R = CH3, OH, CF3, CN, and NO2) and the tuning effects of R-substituents. Though such interactions are commonly attributed to “sigma-hole”-type electrostatic effects, we show that they exhibit profound similarities and analogies to the resonance-type 3-center, 4-electron (3c/4e) donor-acceptor interactions of hydrogen bonding, where classical-type “electrostatics” are known to play only
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Zierkiewicz, Wiktor, Mariusz Michalczyk, and Steve Scheiner. "Noncovalent Bonds through Sigma and Pi-Hole Located on the Same Molecule. Guiding Principles and Comparisons." Molecules 26, no. 6 (2021): 1740. http://dx.doi.org/10.3390/molecules26061740.

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Over the last years, scientific interest in noncovalent interactions based on the presence of electron-depleted regions called σ-holes or π-holes has markedly accelerated. Their high directionality and strength, comparable to hydrogen bonds, has been documented in many fields of modern chemistry. The current review gathers and digests recent results concerning these bonds, with a focus on those systems where both σ and π-holes are present on the same molecule. The underlying principles guiding the bonding in both sorts of interactions are discussed, and the trends that emerge from recent work
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Dissertations / Theses on the topic "Sigma-Hole interactions"

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Syamala, Vishnu Vijayakumar. "Molecular organization in solid-state using sigma-hole interactions : Exploring the effect of crystalline environment." Electronic Thesis or Diss., Université de Lorraine, 2022. https://docnum.univ-lorraine.fr/ulprive/DDOC_T_2022_0214_VIJAYAKUMAR_SYAMALA.pdf.

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Comprendre la formation et la stabilisation des interactions non-covalentes est de grande importance dans le domaine de l'ingénierie cristalline. Dans cette perspective, les travaux réalisés se focalisent sur l’étude d'une sous-classe d'interactions non-covalentes connues sous le nom d'interactions à trou-sigma. Ces interactions sont définies comme celles impliquant des sites électrophiles appelés trou-sigma, qui sont associés à un atome lié de manière covalente et appartenant soit au bloc p (groupes 13-18) soit au bloc d (groupes 8, 11 et 12) du tableau périodique, et des sites nucléophiles p
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Southern, Scott Alexander. "Investigations of Non-Covalent Carbon Tetrel Bonds by Computational Chemistry and Solid-State NMR Spectroscopy." Thesis, Université d'Ottawa / University of Ottawa, 2016. http://hdl.handle.net/10393/34408.

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Non-covalent bonds are an important class of intermolecular interactions, which result in the ordering of atoms and molecules on the supramolecular scale. One such type of interaction is brought about by the bond formation between a region of positive electrostatic potential (σ-hole) interacts and a Lewis base. Previously, the halogen bond has been extensively studied as an example of a σ-hole interaction, where the halogen atom acts as the bond donor. Similarly, carbon, and the other tetrel elements can participate in σ-hole bonds. This thesis explores the nature of the carbon tetrel bond thr
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Ibrahim, Mahmoud Arafat Abd el-hamid. "Developments and applications in computer-aided drug discovery." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/developments-and-applications-in-computeraided-drug-discovery(eb57dde8-6190-4ea6-8fa8-219693788daf).html.

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Noncovalent interactions are of great importance in studies on crystal design and drug discovery. One such noncovalent interaction, halogen bonding, is present between a covalently bound halogen atom and a Lewis base. A halogen bond is a directional interaction caused by the anisotropic distribution of charge on a halogen atom X covalently bound to A, which in turn forms a positive region called σ-hole on the A–X axis. Utilization of halogen bonds in lead optimization have been rarely considered in drug discovery until recently and yet more than 50% of the drug candidates are halogenated. To d
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Sedlák, Róbert. "Kvantovo-chemické štúdium nekovalentných interakcií." Doctoral thesis, 2014. http://www.nusl.cz/ntk/nusl-335662.

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The aim of this thesis is to investigate strength and origin of the stabilization for various types of noncovalent interactions. As this knowledge could lead to a deeper understand- ing and rationalization of the binding phenomena. Further, to participate on the de- velopment of new noncovalent data sets, which are nowadays inevitable in the process of parametrization and validation of new computational methods. In all the studies, different binding motifs of model complexes, which represent usually crystal structures, structures from unrelaxed scans or the local minima, were investi- gated. T
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Book chapters on the topic "Sigma-Hole interactions"

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Kumar, Sumit, and Ravindra Kumar. "QUANTITATIVE STUDY OF BIOLOGICALLY IMPORTANT S-NITROSOTHIOL: CONTRIBUTION OF SIGMA-HOLE INTERACTIONS." In Futuristic Trends in Chemical, Material Sciences & Nano Technology Volume 2 Book 12. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2023. http://dx.doi.org/10.58532/v2bs12p1ch6.

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Nitric oxide is an important compound for inter and intra cellular signal processing during various physiological conditions and it helps to increase the flow of blood inside human tissues. S-nitrosothiol is the major component during nitric oxide production under biological conditions. The interaction of -SNO group of S-nitrosothiol with amino acids is important in biological context. The interaction can occur through two σ-holes/ chalcogen bonding formed close to Sulphur along S-N and S-C bonding. Some relevant examples show here that ionic state of -SNO group plays a pivotal role during thi
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Conference papers on the topic "Sigma-Hole interactions"

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Iuras, Sviatoslav, Samira Ahmad, Chiara Cavalleri, and Yernur Akashev. "Logging Optimization and Data Analysis Enabling Bypass Pay Identification and Hydrocarbon Quantification with Advanced Pulsed Neutron Behind Casing." In SPE Eastern Europe Subsurface Conference. SPE, 2021. http://dx.doi.org/10.2118/208512-ms.

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Abstract Ukraine ranks the third largest gas reserves in Europe. Gas production is carried out mainly from the Dnieper-Donets Basin (DDB). A gradual decline in reserves is forcing Ukraine to actively search for possible sources to increase reserves by finding bypassed gas intervals in existing wells or exploration of new prospects. This paper describes 3 case studies, where advanced pulsed neutron logging technology has shown exceptional value in gas-bearing layer identification in different scenarios. The logging technology was applied for formation evaluation. The technology is based on the
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Akashev, Yernur, Samira Ahmad, Chiara Cavalleri, Yulia Ignatochkina, and Yevgenii Solodkiy. "Unlocking Potential in Thinly Laminated Reservoirs Through Cased Hole Pulsed Neutron Logging." In SPE Eastern Europe Subsurface Conference. SPE, 2021. http://dx.doi.org/10.2118/208557-ms.

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Abstract Field A is located in the center of the Dnieper-Donets basin (DDB), producing gas from clastic reservoirs from several deep horizons in the Upper Visean sediments. The case study highlights the application of advanced pulsed neutron logging technologies and high-resolution data processing to unlock the sedimentary layers’ characteristics and the gas potential behind the casing. Multiple rock measurements are simultaneously recorded for continuous lithology identification, porosity quantification, and differentiating gas-filled porosity from low porosity formations. Dedicated log data
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