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Journal articles on the topic 'Cyclic delocalization'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Paudel, Hari Ram, Lucas José Karas та Judy I.-Chia Wu. "On the reciprocal relationship between σ-hole bonding and (anti)aromaticity gain in ketocyclopolyenes". Organic & Biomolecular Chemistry 18, № 27 (2020): 5125–29. http://dx.doi.org/10.1039/d0ob01076f.

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σ-Hole bonding interactions (e.g., tetrel, pnictogen, chalcogen, and halogen bonding) can polarize π-electrons to enhance cyclic [4n] π-electron delocalization (i.e., antiaromaticity gain) or cyclic [4n + 2] π-electron delocalization (i.e., aromaticity gain).

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2

Arrieta, Ana, Abel de Cozar, and Fernando P. Cossio. "Cyclic Electron Delocalization in Pericyclic Reactions." Current Organic Chemistry 15, no. 20 (2011): 3594–608. http://dx.doi.org/10.2174/138527211797636165.

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3

Baranac-Stojanović, Marija. "Cyclic π Electron Delocalization in Fluoroborazines". Journal of Physical Chemistry A 117, № 45 (2013): 11540–47. http://dx.doi.org/10.1021/jp407454x.

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4

Mandziuk, Margaret. "Hydrogen Delocalization in Cyclic Water Clusters." Journal of Physical Chemistry A 108, no. 1 (2004): 121–26. http://dx.doi.org/10.1021/jp035117z.

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5

Politzer, Peter, M. Edward Grice, Jane S. Murray та Jorge M. Seminario. "Anomalous stabilizing and destabilizing effects in some cyclic π-electron systems". Canadian Journal of Chemistry 71, № 8 (1993): 1123–27. http://dx.doi.org/10.1139/v93-148.

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Ab initio computational studies have been carried out for three molecules that are commonly classed as antiaromatic: cyclobutadiene (1), 1,3-diazacyclobutadiene (7), and 1,4-dihydropyrazine (6). Their dinitro and diamino derivatives were also investigated. Stabilizing or destabilizing energetic effects were quantified by means of the isodesmic reaction procedure at the MP2/6-31G*//HF/3-21G level, and calculated molecular electrostatic potentials (HF/STO-5G//HF/3-21G) were used as a probe of electron delocalization. Our results do not show extensive delocalization in the π systems of any one of

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6

Asai, Kengo, Aiko Fukazawa та Shigehiro Yamaguchi. "A cyclic octithiophene containing β,β′-linkages". Chemical Communications 51, № 28 (2015): 6096–99. http://dx.doi.org/10.1039/c5cc00570a.

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7

Corzo, H. H., H. G. Laguna, and R. P. Sagar. "Localization–delocalization phenomena in a cyclic box." Journal of Mathematical Chemistry 50, no. 1 (2011): 233–48. http://dx.doi.org/10.1007/s10910-011-9908-2.

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8

Song, Suhwan, Minwoo Han, and Eunji Sim. "Computation of Electron Delocalization for Extended Cyclic Conjugated Molecules." Australian Journal of Chemistry 69, no. 9 (2016): 999. http://dx.doi.org/10.1071/ch16183.

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Cyclic conjugated molecules have relatively planar conformations due to overlap of adjacent π-orbitals of delocalized electrons and which is strongly correlated with the degree of electron delocalization. We first demonstrate the quantitative relationship between structural heterogeneity and two structural parameters: out-of-plane distances of atoms and torsional angles between neighbouring aromatic moieties. The molecular characteristic-dependent trend of planarity is presented in terms of these two parameters for the number of unit moieties, type and distribution of linkers, and substituting

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9

Arrieta, Ana, Abel de Cozar, and Fernando P. Cossio. "ChemInform Abstract: Cyclic Electron Delocalization in Pericyclic Reactions." ChemInform 43, no. 14 (2012): no. http://dx.doi.org/10.1002/chin.201214244.

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10

Jefferson, E. A., A. J. Kresge та S. W. Paine. "Acid-catalyzed hydrolysis of 4-diazo-3-isochromanone: the effect of coplanarity on the carbon protonation of α-phenyl-α-carbonyldiazo compounds". Canadian Journal of Chemistry 74, № 7 (1996): 1369–72. http://dx.doi.org/10.1139/v96-154.

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Hydrolysis of the cyclic α-phenyl-α-carbonyl-diazo compound, 4-diazo-3-isochromanone, in dilute aqueous perchloric acid solutions was found to give the hydronium ion isotope effect [Formula: see text] which shows that this reaction occurs by rate-determining hydronation of the substrate on the carbon atom α to its diazo group. Comparison of the rate constant obtained, [Formula: see text] with that for the corresponding acyclic analog, methyl phenyldiazoacetate, indicates that the cyclic compound is 57 times less reactive. Semi-empirical AM1 molecular orbital calculations suggest that this diff

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11

Kaushik, Basu, and Kumar Mandal Kalyan. "Homoaromaticity for undergraduate students : The basics and a bit more." Education in Chemical Science and Technology Vol. 3, Aug 2022 (2022): 45–59. https://doi.org/10.5281/zenodo.6822011.

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Department of Chemistry, St. Paul's Cathedral Mission College, 33/1, Raja Rammohan Ray Sarani, Kolkata-700 009, India E-mail : kb. spcmc@gmail.com As an extension of the important concept of aromaticity, the topics of homoaromaticity and homoconjugation have been rightly introduced in the undergraduate syllabus. Discussion of these topics hinges critically upon the introduction to the so called "no-bond, through space" overlap between orbitals which, in turn, may pose a serious intellectual barrier to young students unfamiliar with such alien concept of non-classical bonding. Thi

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12

Dobrowolski, Michał A., Michał K. Cyrański та Zbigniew Wróbel. "Cyclic π-electron delocalization in non-planar linear acenes". Physical Chemistry Chemical Physics 18, № 17 (2016): 11813–20. http://dx.doi.org/10.1039/c5cp07056b.

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Based on the experimental data of newly determined structures ofper-substituted naphthalenes by halogen atoms (F, Cl and Br) and perchloroanthracene, as well as on the molecular modeling we have shown that deviation from planarity leads to relatively small changes in the cyclic π-electron delocalization of acenes.

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13

Boldeskul, Igor E., та Anatolij S. Tarasevich. "Cyclic Delocalization Effects in Substituted λ5-Diaza- and Triazaphosphorines". Phosphorus, Sulfur, and Silicon and the Related Elements 65, № 1-4 (1992): 61–64. http://dx.doi.org/10.1080/10426509208055318.

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14

Dobrowolski, Michał A., Jędrzej Kaniewski, Tadeusz M. Krygowski та Michał K. Cyrański. "Acyclic versus cyclic π-electron delocalization. How is the substituent effect related to π-electron delocalization?" Collection of Czechoslovak Chemical Communications 74, № 1 (2009): 115–29. http://dx.doi.org/10.1135/cccc2008171.

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Substituent effect stabilization energies were estimated for sets of 27 para-substituted phenol derivatives, meta- and para-homodisubstituted benzene derivatives, trans-substituted ethenes, 4-substituted 1-hydroxy-1,3-cyclohexadienes and 1,4-homodisubstituted 1,3-cyclohexadienes based on the optimizations at the B3LYP/6-311+G** DFT level of theory. The following substituents were taken into account: C≡CH, C(CN)3, CF3, CH2NH2, CH3, CH=CH2, CHO, Cl, CN, COCH3, COCl, CONH2, COOCH3, COOH, F, NH2, NHCH3, N(CH3)2, NHOH, NO, NO2, OCH3, OH, Ph, H, SH, SO2CN. For hydroxyethenes and phenol derivatives t

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15

Jefferson, E. A., A. J. Kresge, and S. W. Paine. "Acid-catalyzed hydrolysis of 4-diazo-isothiochroman-3-one. Comparison with the acyclic analog and the corresponding oxygen system." Canadian Journal of Chemistry 75, no. 1 (1997): 56–59. http://dx.doi.org/10.1139/v97-008.

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The acid-catalyzed hydrolysis of the cyclic diazothiolactone, 4-diazoisochroman-3-one (3) was found to occur with the hydronium-ion isotope effect, [Formula: see text] and to give the ring-contracted product, 1,3-dihydrobenzo[c]thiophene-1-carboxylic acid (4). This shows that protonation of the diazo carbon atom occurs in the rate-determining step and that the reaction also involves migration of the thio group. The hydronium-ion catalytic coefficient for this reaction, [Formula: see text], is 45 times less than that for hydrolysis of its acyclic thio ester analog, S-methyl phenyldiazothioaceta

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16

MO, YIRONG, LINGCHUN SONG, WEI WU, ZEXING CAO, and QIANER ZHANG. "ELECTRONIC DELOCALIZATION: A QUANTITATIVE STUDY FROM MODERN AB INITIO VALENCE BOND THEORY." Journal of Theoretical and Computational Chemistry 01, no. 01 (2002): 137–51. http://dx.doi.org/10.1142/s0219633602000099.

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An ab initio spin-free valence bond code called Xiamen-99 has been developed based on an efficient algorithm called paired-permanent-determinant approach, where Hamiltonian and overlap matrix elements are expressed in terms of paired-permanent-determinants. With this tool, we probed the electronic delocalization phenomenon in a few typical examples including benzene, formamide and ethane. Our computations revealed that ab initio valence bond methods are able to estimate the energetic contribution from the delocalization effect to the stabilization of molecules, thus pave the way to illuminate

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17

Đurđević, Jelena, and Ivan Gutman. "Phenyl-cyclopentadienyl rule." Macedonian Journal of Chemistry and Chemical Engineering 31, no. 1 (2012): 1. http://dx.doi.org/10.20450/mjcce.2012.52.

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Within a systematic study of cyclic conjugation in the benzo-annelated derivatives of acenaphthylene and fluoranthene, a general regularity was discovered, named phenyl-cyclopentadienyl rule (PCP rule). According to this rule, six-membered rings connected to the five-membered ring by a single carbon-carbon bond increase the magnitude of cyclic conjugation in the five-membered ring. The greater the number of such six-membered rings is, the stronger the cyclic conjugation in the five-membered ring. The PCP rule was initially established by studying the energy effects of individual rings, and was

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18

Kim, Pyosang, Kyu Hyung Park, Woojae Kim, Tomoya Tamachi, Masahiko Iyoda, and Dongho Kim. "Relationship between Dynamic Planarization Processes and Exciton Delocalization in Cyclic Oligothiophenes." Journal of Physical Chemistry Letters 6, no. 3 (2015): 451–56. http://dx.doi.org/10.1021/jz502395z.

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19

Gupta, Ujjwal, J. Ulises Reveles, Joshua J. Melko, Shiv N. Khanna, and A. W. Castleman Jr. "Electron delocalization in a non-cyclic all-metal III–V cluster." Chemical Physics Letters 480, no. 4-6 (2009): 189–92. http://dx.doi.org/10.1016/j.cplett.2009.09.046.

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20

Prinzbach, H., G. Gescheidt, H. D. Martin, et al. "Cyclic electron delocalization in hydrocarbon cages: Pagodanes, isopagodanes, (bisseco/seco-)dodecahedradienes." Pure and Applied Chemistry 67, no. 5 (1995): 673–82. http://dx.doi.org/10.1351/pac199567050673.

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21

Stȩpień, Beata T., Tadeusz M. Krygowski та Michał K. Cyrański. "Extent of Cyclic π-Electron Delocalization Modification in Exocyclically Substituted Fulvenes". Journal of Organic Chemistry 67, № 17 (2002): 5987–92. http://dx.doi.org/10.1021/jo025762m.

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22

Nikolaou, Sofia, André Luiz Barboza Formiga, and Henrique E. Toma. "Probing the electronic delocalization in a cyclic pyrazine ruthenium cluster hexamer." Inorganic Chemistry Communications 13, no. 9 (2010): 1032–35. http://dx.doi.org/10.1016/j.inoche.2010.06.003.

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23

BOLDESKUL, I. E., та A. S. TARASEVICH. "ChemInform Abstract: Cyclic Delocalization Effects in Substituted λ5-Diaza- and Triazaphosphorines". ChemInform 23, № 25 (2010): no. http://dx.doi.org/10.1002/chin.199225022.

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24

Angeli, Celestino, та Jean-Paul Malrieu. "Aromaticity: an ab Initio Evaluation of the Properly Cyclic Delocalization Energy and the π-Delocalization Energy Distortivity of Benzene". Journal of Physical Chemistry A 112, № 45 (2008): 11481–86. http://dx.doi.org/10.1021/jp805870r.

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25

Ponec, Robert, Stijn Fias, Sofie Van Damme, Patrick Bultinck, Ivan Gutman, and Sonja Stanković. "The close relation between cyclic delocalization, energy effects of cycles and aromaticity." Collection of Czechoslovak Chemical Communications 74, no. 1 (2009): 147–66. http://dx.doi.org/10.1135/cccc2008065.

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New evidence questioning the multidimensionality of the aromaticity phenomenon exemplified in what is called orthogonality between the classical (structural and energetic) and magnetic aromaticity indices and measures is reported. For this purpose, the recently proposed methodologies for the quantitative characterization of the energy benefits associated with the cyclic arrangement of mobile π-electrons in polycyclic aromatic hydrocarbons are compared with the indices characterizing the extent of cyclic delocalization in the corresponding conjugated circuits. The reported close correlation bet

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26

Fowler, Patrick W., Mark Lillington та Leif P. Olson. "Aromaticity, π-electron delocalization, and ring currents". Pure and Applied Chemistry 79, № 6 (2007): 969–79. http://dx.doi.org/10.1351/pac200779060969.

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The magnetic criterion of aromaticity is based on the ability of a cyclic system to support a ring current. If the ring current has the diatropic sense, the system is aromatic; if the sense is paratropic, the system is antiaromatic. Attribution of aromaticity ab initio therefore reduces to the calculation and visualization of induced current density. This can be achieved at modest computational cost within the ipsocentric approach, where current density at any point in space is calculated with that point as origin of vector potential. This choice leads to accurate maps of current density and a

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27

Szczepanik, Dariusz W. "The curious case of the crystalline tri-thorium cluster: cyclic delocalization without aromatic stabilization?" RSC Advances 13, no. 48 (2023): 34224–29. http://dx.doi.org/10.1039/d3ra06603g.

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Actinides have been known to form weak homonuclear bonds with their d-type orbitals, and thus one should expect the superposition of cyclic resonance forms containing such bonds to bring rather marginal aromatic stabilization to the system, if any.

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28

Jezuita, Anna, Krzysztof Ejsmont, and Halina Szatylowicz. "Substituent effects of nitro group in cyclic compounds." Structural Chemistry 32, no. 1 (2020): 179–203. http://dx.doi.org/10.1007/s11224-020-01612-x.

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AbstractNumerous studies on nitro group properties are associated with its high electron-withdrawing ability, by means of both resonance and inductive effect. The substituent effect of the nitro group may be well described using either traditional substituent constants or characteristics based on quantum chemistry, i.e., cSAR, SESE, and pEDA/sEDA models. Interestingly, the cSAR descriptor allows to describe the electron-attracting properties of the nitro group regardless of the position and the type of system. Analysis of classical and reverse substituent effects of the nitro group in various

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29

Gao, Hongwei, Richard F. W. Bader, and Fernando Cortés-Guzmán. "Energy additivity in branched and cyclic hydrocarbons." Canadian Journal of Chemistry 87, no. 11 (2009): 1583–92. http://dx.doi.org/10.1139/v09-121.

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This paper considers the degree to which branched hydrocarbons obey a group additivity scheme for energy and population, extending the study of the known experimental and theoretical transferability of the methyl and methylene groups of the linear hydrocarbons. The chemical groups are defined and their properties are determined using the quantum theory of atoms in molecules (QTAIM). The calculations are carried out with a large basis set at the restricted Hartree–Fock and MP2(full) levels of theory. The deviations from additivity, noted for small ring hydrocarbons leading to the definition of

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30

Zhou, Qin, and Timothy M. Swager. "Probing Delocalization Across Alkyne-Containing Linkages: Synthesis and Cyclic Voltammetry of Bridged Phenylenediamines." Journal of Organic Chemistry 60, no. 22 (1995): 7096–100. http://dx.doi.org/10.1021/jo00127a011.

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31

Durkin, David P., Christopher D. Stachurski, Whirang Cho, et al. "Synthesis and Characterization of Novel Polymerizable Boronium Ionic Liquids." ECS Meeting Abstracts MA2024-02, no. 57 (2024): 3862. https://doi.org/10.1149/ma2024-02573862mtgabs.

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Boronium ionic liquids (BILs) are an emergent class of zwitterionic materials that have great potential as electrolytes for electrochemical energy storage. Their high electrochemical stability, afforded by charge delocalization across the cation, and thermal stability make them attractive electrolytes for supercapacitors. In this work, a series of novel polymerizable BIL (polyBIL) cations were paired with bis(trifluoromethane)sulfonimide, [TFSI]-, creating stable ILs with low melting points. These BILs were applied as electrolytes to symmetric double layer capacitors comprised of carbon nanofo

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32

Malrieu, Jean-Paul, Christine Lepetit, Mickaël Gicquel, Jean-Louis Heully, Patrick W. Fowler та Remi Chauvin. "Evaluating the cyclic π-electron delocalization energy through a double cut of conjugated rings". New Journal of Chemistry 31, № 11 (2007): 1918. http://dx.doi.org/10.1039/b710550a.

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33

Baranac-Stojanović, Marija, and Milovan Stojanović. "Substituent effects on cyclic electron delocalization in symmetric B- and N-trisubstituted borazine derivatives." RSC Advances 3, no. 46 (2013): 24108. http://dx.doi.org/10.1039/c3ra44189j.

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34

Ma, Jing, Atsushi Hozaki та Satoshi Inagaki. "Pentagon Stability: Cyclic Delocalization of Lone Pairs through σ Conjugation and Design of Polycyclophosphanes". Inorganic Chemistry 41, № 7 (2002): 1876–82. http://dx.doi.org/10.1021/ic0107835.

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35

Fogarty, H. A., D. L. Casher, Roman Imhof, T. Schepers, D. W. Rooklin та J. Michl. "σ Bonds: Electronic structure, photophysics, and photochemistry of oligosilanes". Pure and Applied Chemistry 75, № 8 (2003): 999–1020. http://dx.doi.org/10.1351/pac200375080999.

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The making and breaking of σ bonds is an integral part of almost all photochemical reactions. Yet, the electronic states of σ electrons are not nearly as well understood as the states of π-electron systems. Efforts in our laboratory to enhance the current state of their understanding are described, using the specific example of oligosilanes. We address the intrinsically cyclic nature of σ delocalization and its dependence on chain length and conformation, both in terms of theory and spectroscopic experiments, from the simplest disilane chromophore to the spectral properties of the individual c

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36

Park, Kyu Hyung, Woojae Kim, Jaesung Yang та Dongho Kim. "Excited-state structural relaxation and exciton delocalization dynamics in linear and cyclic π-conjugated oligothiophenes". Chemical Society Reviews 47, № 12 (2018): 4279–94. http://dx.doi.org/10.1039/c7cs00605e.

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37

ZHOU, Q., and T. M. SWAGER. "ChemInform Abstract: Probing Delocalization Across Alkyne-Containing Linkages: Synthesis and Cyclic Voltammetry of Bridged Phenylenediamines." ChemInform 27, no. 12 (2010): no. http://dx.doi.org/10.1002/chin.199612106.

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38

Thomsen, Maja K., Carlo Gatti та Jacob Overgaard. "Probing Cyclic π-Electron Delocalization in an Imidazol-2-ylidene and a Corresponding Imidazolium Salt". Chemistry - A European Journal 24, № 19 (2018): 4973–81. http://dx.doi.org/10.1002/chem.201800014.

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39

Bjelaković, Mira S., Tatjana J. Kop, Jelena Đorđević, and Dragana R. Milić. "Fulleropeptide esters as potential self-assembled antioxidants." Beilstein Journal of Nanotechnology 6 (April 27, 2015): 1065–71. http://dx.doi.org/10.3762/bjnano.6.107.

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The potential use of amphiphilic fullerene derivatives as a bionanomaterial was investigated by cyclic voltammetry (CV), scanning electron microscopy (SEM), and the ferrous ion oxidation–xylenol orange (FOX) method. Despite the disrupted delocalization of the π-electronic system over the C60 sphere, its antioxidant capacity remained high for all twelve derivatives. The compounds expressed up to two-fold and 5–12-fold better peroxide quenching capacity as compared to pristine C60 and standard antioxidant vitamin C, respectively. During precipitation and slow evaporation of the solvent, all comp

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40

Park, Kyu Hyung, Jae-Won Cho, Tae-Woo Kim, et al. "Defining Cyclic–Acyclic Exciton Transition at the Single-Molecule Level: Size-Dependent Conformational Heterogeneity and Exciton Delocalization in Ethynylene-Bridged Cyclic Oligothiophenes." Journal of Physical Chemistry Letters 7, no. 7 (2016): 1260–66. http://dx.doi.org/10.1021/acs.jpclett.6b00360.

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41

Cyrański, Michał Ksawery. "Energetic Aspects of Cyclic Pi-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies." Chemical Reviews 105, no. 10 (2005): 3773–811. http://dx.doi.org/10.1021/cr0300845.

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42

Stoufflet, Julie, Maxime Chaulet, Mohamed Doulazmi, et al. "Primary cilium-dependent cAMP/PKA signaling at the centrosome regulates neuronal migration." Science Advances 6, no. 36 (2020): eaba3992. http://dx.doi.org/10.1126/sciadv.aba3992.

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The primary cilium (PC) is a small centrosome-assembled organelle, protruding from the surface of most eukaryotic cells. It plays a key role in cell migration, but the underlying mechanisms are unknown. Here, we show that the PC regulates neuronal migration via cyclic adenosine 3’-5’ monosphosphate (cAMP) production activating centrosomal protein kinase A (PKA). Biosensor live imaging revealed a periodic cAMP hotspot at the centrosome of embryonic, postnatal, and adult migrating neurons. Genetic ablation of the PC, or knockdown of ciliary adenylate cyclase 3, caused hotspot disappearance and m

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43

Ma, Jing, and Satoshi Inagaki. "Cyclic Delocalization of the Oxygen Lone Pair Electrons in the Unusual Structures of Disilaoxirane and 1,3-Cyclodisiloxane." Journal of Physical Chemistry A 104, no. 39 (2000): 8989–94. http://dx.doi.org/10.1021/jp0014014.

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44

Tait, Claudia E., Patrik Neuhaus, Martin D. Peeks, Harry L. Anderson та Christiane R. Timmel. "Transient EPR Reveals Triplet State Delocalization in a Series of Cyclic and Linear π-Conjugated Porphyrin Oligomers". Journal of the American Chemical Society 137, № 25 (2015): 8284–93. http://dx.doi.org/10.1021/jacs.5b04511.

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45

Hu, Chaopeng, Xin-Feng Wang, Jiancheng Li, Xiao-Yong Chang та Liu Leo Liu. "A stable rhodium-coordinated carbene with a σ ⁰ π ² electronic configuration". Science 383, № 6678 (2024): 81–85. http://dx.doi.org/10.1126/science.adk6533.

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Isolable singlet carbenes have universally adopted a σ 2 π 0 electronic state, making them σ-donors and π-acceptors. We present a rhodium-coordinated, cationic cyclic diphosphinocarbene with a σ 0 π 2 ground state configuration. Nuclear magnetic resonance spectroscopy studies show a carbene carbon chemical shift below −30.0 parts per million. X-ray crystallography reveals a planar RhP 2 C configuration. Quantum chemical calculations rationalize how σ-electron delocalization/donation and π-electron negative hyperconjugation together stabilize the formally vacant σ orbital and the filled π orbit

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46

Endo, M., K. Takesako, I. Kato, and H. Yamaguchi. "Fungicidal action of aureobasidin A, a cyclic depsipeptide antifungal antibiotic, against Saccharomyces cerevisiae." Antimicrobial Agents and Chemotherapy 41, no. 3 (1997): 672–76. http://dx.doi.org/10.1128/aac.41.3.672.

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Aureobasidin A, an antifungal antibiotic inhibiting a wide range of pathogenic fungi, is lethal for growing cells of susceptible fungi. We did cytological studies on the mechanism of its fungicidal action against Saccharomyces cerevisiae. When cultures were treated with 5.0 micrograms of aureobasidin A per ml, the numbers of viable cells started to decrease after 2 to 3 h of incubation, and most cells had lost viability after 5 to 6 h. When cell death in the treated cultures began, amino acids released by the cells could be detected, indicating disruption of the cell membrane. The proportion o

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47

Raczyńska, Ewa Daniela. "On Some Origins of Tautomeric Preferences in Neutral Creatinine in Vacuo: Search for Analogies and Differences in Cyclic Azoles and Azines." Symmetry 16, no. 1 (2024): 98. http://dx.doi.org/10.3390/sym16010098.

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In order to look for the origins of tautomeric preferences in neutral creatinine in vacuo, we examined prototropic conversions for model azoles, namely mono-hydroxy and mono-amino imidazoles, and also for their selected 1-methyl derivatives. All possible isomeric forms of creatinine and model compounds, resulting from intramolecular proton transfer (prototropy), conformational isomerism about –OH, and configurational isomerism about =NH, were studied in the gas phase (model of non-polar environment) by means of quantum-chemical methods. Because the bond-length alternation is a consequence of t

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Binzet, Gun, Ersan Turunc, Ulrich Flörke, Nevzat Külcü, and Hakan Arslan. "Crystal Structure and Cyclic Voltammetric Studies on the Metal Complexes of N-(Dimethylcarbamothioyl)-4-fluorobenzamide." Journal of Chemistry 2018 (2018): 1–8. http://dx.doi.org/10.1155/2018/6108242.

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We synthesized N-(dimethylcarbamothioyl)-4-fluorobenzamide compound and its copper(II) and nickel(II) complexes. The structures of compounds have been characterized by elemental analysis and spectral data (IR, 1H NMR). Furthermore, crystal and molecular structure of the synthesized complexes have been identified by using single crystal X-ray diffraction data. In the complexes formation the metal atom was coordinated via two sulfur atoms and two oxygen atoms. The single crystal structure of copper(II) and nickel(II) complex exhibits slightly distorted square planar geometry. The oxygen atoms ar

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Bartholomew, Amymarie K., Justin J. Teesdale, Raúl Hernández Sánchez, et al. "Exposing the inadequacy of redox formalisms by resolving redox inequivalence within isovalent clusters." Proceedings of the National Academy of Sciences 116, no. 32 (2019): 15836–41. http://dx.doi.org/10.1073/pnas.1907699116.

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In this report we examine a family of trinuclear iron complexes by multiple-wavelength, anomalous diffraction (MAD) to explore the redox load distribution within cluster materials by the free refinement of atomic scattering factors. Several effects were explored that can impact atomic scattering factors within clusters, including 1) metal atom primary coordination sphere, 2) M−M bonding, and 3) redox delocalization in formally mixed-valent species. Complexes were investigated which vary from highly symmetric to fully asymmetric by 57Fe Mössbauer and X-ray diffraction to explore the relationshi

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Qiang, Xiaoyong, Zhipeng Wang, Yongliang Guo, and Weibin Zhou. "DFT-Based Investigation of Pd-Modified WO3/Porous Silicon Composites for NO2 Gas Sensors: Enhanced Synergistic Effect and High-Performance Sensing." Coatings 15, no. 5 (2025): 570. https://doi.org/10.3390/coatings15050570.

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Pd-WO3 coatings on porous silicon (PSi) substrates are engineered to enhance interfacial charge transfer and surface reactivity through atomic-scale structural tailoring. This study combines first-principles calculations and experimental characterization to elucidate how Pd nanoparticles (NPs) optimize the coating’s electronic structure and environmental stability. The hierarchical PSi framework with uniform nanopores (200–500 nm) serves as a robust substrate for WO3 nanorod growth (50–100 nm diameter), while Pd decoration (15%–20% surface coverage) strengthens Pd–O–W interfacial bonds, amplif

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