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Journal articles on the topic 'Electronegativity differences'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

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1

Reddy, R. R., T. V. R. Rao, and R. Viswanath. "Correlation between electronegativity differences and bond energies." Journal of the American Chemical Society 111, no. 8 (1989): 2914–15. http://dx.doi.org/10.1021/ja00190a028.

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2

Reddy, R. R., A. S. R. Reddy, and S. Anjaneyulu. "Relations between electronegativity differences, ionization energies and dissociation energies." Journal of Molecular Structure: THEOCHEM 280, no. 1 (1993): 17–20. http://dx.doi.org/10.1016/0166-1280(93)87089-v.

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3

Cheng, Fu-Hung, Yu-Hsiang Liu, Wei-Te Lee, et al. "Silver(i) coordination polymers based on halogenated cyanoformamidine: roles of oxyanions and halogen atoms in the structural diversity." CrystEngComm 23, no. 9 (2021): 1961–68. http://dx.doi.org/10.1039/d1ce00025j.

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4

Jou, C. J., and J. Washburn. "Relationship between T c and electronegativity differences in compound superconductors." Applied Physics A Solids and Surfaces 53, no. 1 (1991): 87–93. http://dx.doi.org/10.1007/bf00323440.

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5

Gong, Liao-Kuo, Ke-Zhao Du, and Xiao-Ying Huang. "PbX2(OOCMMIm) (X = Cl, Br): photoluminescent organic–inorganic hybrid lead halide compounds with high proton conductivity." Dalton Transactions 48, no. 20 (2019): 6690–94. http://dx.doi.org/10.1039/c9dt01139k.

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6

Raghuram, D. V. "Correlation between Bond Energy and Electronegativity Differences in a Few Semiconductors." International Journal for Research in Applied Science and Engineering Technology 7, no. 3 (2019): 2458–62. http://dx.doi.org/10.22214/ijraset.2019.3451.

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7

Labinger, Jay A., and John E. Bercaw. "Metal-hydride and metal-alkyl bond strengths: the influence of electronegativity differences." Organometallics 7, no. 4 (1988): 926–28. http://dx.doi.org/10.1021/om00094a022.

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8

Harvey, Jeremy N., and Heinz G. Viehe. "Electronegativity Effects in Organic Synthesis: Differences in stability of isomeric substituted alkanes." Journal f�r Praktische Chemie/Chemiker-Zeitung 337, no. 1 (1995): 253–65. http://dx.doi.org/10.1002/prac.19953370155.

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9

Li, Yi-Cheng, Kun Cao, Yu-Xiao Lan, et al. "Inherently Area-Selective Atomic Layer Deposition of Manganese Oxide through Electronegativity-Induced Adsorption." Molecules 26, no. 10 (2021): 3056. http://dx.doi.org/10.3390/molecules26103056.

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Manganese oxide (MnOx) shows great potential in the areas of nano-electronics, magnetic devices and so on. Since the characteristics of precise thickness control at the atomic level and self-align lateral patterning, area-selective deposition (ASD) of the MnOx films can be used in some key steps of nanomanufacturing. In this work, MnOx films are deposited on Pt, Cu and SiO2 substrates using Mn(EtCp)2 and H2O over a temperature range of 80–215 °C. Inherently area-selective atomic layer deposition (ALD) of MnOx is successfully achieved on metal/SiO2 patterns. The selectivity improves with increa

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10

DANSHPAJUH, Marjan, and Neda HASANZADEH. "Study of influence of anomeric effect on conformational preferences using hybrid density functional theory (DFT) and natural bond orbital (NBO) interpretation." Revue Roumaine de Chimie 68, no. 1-2 (2023): 61–74. http://dx.doi.org/10.33224/rrch.2023.68.1-2.06.

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For the relationship between thermodynamic parameters, global hardness, global electronegativity, anomeric effect, structural parameters, and structural properties of dodecahedro-spiro [isochromene-3,2'-pyran] (A), dodecahedro-spiro [isothiocromene-3,2'- thiopyran) (B), dodecahedro-spiro [isochroman-3,2'-thiopyran] (C) and dodecahedro-spiro [isothiochrome-3,2'-pyran] (D) computational methods (B3LYP / 6-311 ++ G **) were used. Results show that the calculated Gibbs free energy and enthalpy differences between the axial- and equatorial- stereoisomers [i.e. ΔG = Geq – Gax, ΔH = Heq- Hax] decreas

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11

Wiberg, Kenneth B. "Chiroptical Properties of Imines Derived from R-(+)-Norbornenone: The Role of Electronegativity Differences." Journal of Physical Chemistry A 121, no. 43 (2017): 8247–50. http://dx.doi.org/10.1021/acs.jpca.7b08275.

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12

HARVEY, J. N., and H. G. VIEHE. "ChemInform Abstract: Electronegativity Effects in Organic Synthesis: Differences in Stability of Isomeric Alkanes." ChemInform 26, no. 37 (2010): no. http://dx.doi.org/10.1002/chin.199537308.

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13

Crawford, Paul, and P. Hu. "Importance of Electronegativity Differences and Surface Structure in Molecular Dissociation Reactions at Transition Metal Surfaces." Journal of Physical Chemistry B 110, no. 49 (2006): 24929–35. http://dx.doi.org/10.1021/jp063472u.

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14

Gao, Yanxia, Huimin Xu, Kangwei Yin, et al. "Modulating charge transfer for photo-driven N2O reduction via electronegativity differences between Cu and support." Applied Catalysis B: Environment and Energy 377 (November 2025): 125528. https://doi.org/10.1016/j.apcatb.2025.125528.

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15

Maslen, EN, and MA Spackman. "Atomic Charges and Electron Density Partitioning." Australian Journal of Physics 38, no. 3 (1985): 273. http://dx.doi.org/10.1071/ph850273.

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Atomic charges are derived from two dissimilar methods of partitioning the electron density of diatomic molecules. The results given by both methods are similar, with the exception of those for molecules containing lithium; factors responsible for this discrepancy are explored. The charges derived are correlated closely with electronegativity differences and with dipole moments. They follow chemically sensible trends and have reasonable magnitudes. The partitioning methods used in the derivation can also be applied to the analysis of diffraction data for crystalline solids.

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16

Lin, Mingbao, Wan Gong, Yingchao Wang, Lijuan Sun, and Xiaohui Fan. "Structure–Activity Differences of Chlorogenic Acid and Its Isomers on Sensitization via Intravenous Exposure." International Journal of Toxicology 31, no. 6 (2012): 602–10. http://dx.doi.org/10.1177/1091581812461380.

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Chlorogenic acid (CGA) is found in many plants that are used as medicinal substances in traditional Chinese medicine injectables (TCMIs). However, to date, there is controversy as to whether CGA is the major cause of TCMIs-related hypersensitivity administered intravenously. Therefore, the aim of this study was to evaluate the potential sensitization of CGA and structure–activity differences between its isomers using an intravenous exposure mouse model. The results showed that popliteal lymph nodes proliferation was significantly induced by CGA and its isomers. Both CGA and isochlorogenic acid

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17

Rusydi, Febdian. "Electronegativity Effects on Conformational Stability Using Bent's Rule: From Simple Molecules to Acetylcholine." Malaysian Journal of Fundamental and Applied Sciences 20, no. 5 (2024): 1136–48. http://dx.doi.org/10.11113/mjfas.v20n5.3635.

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Hybridization and electronegativity are fundamental concepts in chemistry connected by Bent's rule. This rule explains many aspects of the structural chemistry and reactivity of organic and inorganic compounds. Over decades, the application of Bent's rule has expanded, demonstrating its wide-ranging utility in elucidating molecular stability due to the substitution of highly electronegative atoms. This study successfully leverages Bent's rule to explain conformational energy difference in acetylcholine case using density-functional calculations. We used butane (Group 2) and butanone (Group 3)

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18

Popelier, Paul L. A. "On the differential geometry of interatomic surfaces." Canadian Journal of Chemistry 74, no. 6 (1996): 829–38. http://dx.doi.org/10.1139/v96-092.

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Using differential geometry, we propose the total curvature of interatomic surfaces to characterize bonds. In this way visual interpretations of interatomic surfaces are now rigorously quantified. The analysis of the intrinsic geometry of an interatomic surface is implemented in the program MORPHY 2.0. It is shown that the total curvature depends on anionic polarizability, electronegativity differences, and steric effects determined by the total chemical environment of the bonded atoms in question. In general the proposed index measures the external chemical distortion of an atom in a molecule

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19

Lee, Seok-Joo, Jae-Eun Kim, and Hae Yong Park. "Optical absorption of Co2+ in MgIn2S4, CdIn2S4, and HgIn2S4 spinel crystals." Journal of Materials Research 18, no. 3 (2003): 733–36. http://dx.doi.org/10.1557/jmr.2003.0099.

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The optical absorption spectra of cobalt-doped MgIn2S4, CdIn2S4, and HgIn2S4 single crystals grown by a chemical transport reaction were investigated at 7 K. The values of Dq and B calculated from the observed spectra show that the d electrons are more delocalized in the order of MgIn2S4, CdIn2S4, and HgIn2S4. Because this order corresponds to the decreasing order of the electronegativity differences between the metal and sulfur atoms of the host crystals, we conclude that as the metal-sulfur bonds in the host crystals are more covalent, the d electrons of the cobalt impurities are more spread

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20

Ishida, Kenji. "Creation of ultra-flexible organic piezoelectric film for in vivo power generation." Impact 2021, no. 1 (2021): 36–38. http://dx.doi.org/10.21820/23987073.2021.1.36.

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In the field of chemistry and physics, an electrical dipole of molecule arises from differences of electronegativity of atoms constituting molecules and is quantified by its dipole moment, which is the distance between atoms multiplied by the partial charge. Dipoles hold an enormous amount of promise for a range of different applications in various fields, including sensor technology, semiconductors, nanotechnology and healthcare. Professor Kenji Ishida, who is leading a team based within the Material Physical Chemistry Laboratory at Kobe University in Japan, is focused on working on piezoelec

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21

Shulga, Dmitry A., Dmitry I. Osolodkin, Vladimir A. Palyulin, and Nikolay S. Zefirov. "Simulation of Intramolecular Hydrogen Bond Dynamics in Manzamine A as a Sensitive Test for Charge Distribution Quality." Natural Product Communications 7, no. 3 (2012): 1934578X1200700. http://dx.doi.org/10.1177/1934578x1200700306.

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Subtle balance of inter- and intramolecular hydrogen bond strength in aqueous solutions often governs the structure and dynamics of molecular species used as potential drugs and in supramolecular applications. In silico molecular dynamics study of water solution of manzamine A has been performed with different atomic charges in order to investigate the influence of charge distribution choice on predicting qualitative and quantitative features of the simulated systems. Various well known charge schemes (MK-ESP, RESP, Mulliken, AM1-BCC, Gasteiger-Hückel, Gasteiger-Marsili, MMFF94, and Dynamic El

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22

Sen, K. D., Jorge M. Seminario, and Peter Politzer. "Electronegativities and isoelectronic energy and electronegativity differences for monatomic systems with nonintegral nuclear charges: Local-spin-density-functional calculations." Physical Review A 40, no. 5 (1989): 2260–64. http://dx.doi.org/10.1103/physreva.40.2260.

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23

Benndorf, Christopher, Hellmut Eckert, Jutta Kösters, and Rainer Pöttgen. "Equiatomic transition metal (T) silicides TT′Si: systematics of ²⁹Si NMR Knight shifts." Zeitschrift für Naturforschung B 79, no. 12 (2024): 583–94. https://doi.org/10.1515/znb-2024-0015.

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Abstract A series of 64 ternary equiatomic tetrelides TT′Tt (T = electron-poor transition metal; T′ = electron-rich transition metal; Tt = Si, Ge) was synthesized by arc-melting and subsequent annealing. The samples were characterized by powder X-ray diffraction and 20 structures were refined from single-crystal X-ray diffractometer data. These tetrelides (mostly silicides) crystallize with TiNiSi-related structures, orthorhombic space groups Pnma. They are ternary ordered, orthorhombically distorted superstructure variants of the aristotype AlB2. The precise single-crystal data show distinct

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24

Zhuang, Boxiang, Honglong Shi, Honglei Zhang, and Zeqian Zhang. "Sodium doping in brookite TiO₂ enhances its photocatalytic activity." Beilstein Journal of Nanotechnology 13 (July 5, 2022): 599–609. http://dx.doi.org/10.3762/bjnano.13.52.

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We report in this work that sodium doping of brookite TiO2 effectively enhances its photocatalytic activity, which becomes three times higher than that of the quasi-spherical brookite TiO2. The results demonstrated that the sodium-doped brookite NaxTi1−xO2 can be stable up to 500 °C. At 600°C, the sodium in the brookite precipitates in the form of Na2CO3, and above 700 °C, the brookite NaxTi1−xO2 transforms into Na2Ti6O13 by a twinning process with the orientation relationship of [1−2−3]Matrix//[1−23]Twins and (−2−10)Matrix//(1−1−1)Twins. The differences in the ionic radius and the electronega

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25

Reddy, R. R., A. S. R. Reddy, and V. Krishna Reddy. "Bond dissociation energies and bond orders of diatomic alkali-earth halides." Canadian Journal of Chemistry 63, no. 11 (1985): 3174–76. http://dx.doi.org/10.1139/v85-524.

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New relations are proposed for the determination of bond dissociation energies of diatomic alkali-earth halides. The relations are[Formula: see text]and[Formula: see text]where [Formula: see text], Δx represents Pauling's electronegativity differences (XA − XB) and rc is the internuclear distance. The estimated bond energies are in reasonably good agreement with the literature values. The errors calculated with our suggested relations for bond energies are 9.9% and 7.5% respectively. The corresponding errors evaluated from Matcha's and Pauling's equations are 6.1 % and 48.2%, respectively. A s

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26

Slattery, John, Robert J. Thatcher, Qi Shi, and Richard E. Douthwaite. "Comparison of donor properties of N-heterocyclic carbenes and N-donors containing the 1H-pyridin-(2E)-ylidene motif." Pure and Applied Chemistry 82, no. 8 (2010): 1663–71. http://dx.doi.org/10.1351/pac-con-09-11-10.

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IR spectroscopic and X-ray structural data of rhodium and palladium complexes of N-heterocyclic carbene (NHC) and 1H-pyridin-(2E)-ylidene (PYE) ligands indicate that both ligand classes exhibit similar electron-donating properties. However, catalytic application of palladium PYE complexes appears to be limited by PYE ligand loss. Density functional theory (DFT) calculations show that the Pd–CNHC σ-bond is very low-lying in energy (HOMO-14 and 15, ca. –11 eV) and a π-backbonding contribution is also present, whereas the Pd-NPYE σ-bond is comparatively high-lying (HOMO-9 and 10, ca. –8 eV) and t

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27

El-Hamdi, Majid, Jordi Poater, F. Matthias Bickelhaupt, and Miquel Solà. "X2Y2Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)." Inorganic Chemistry 52, no. 5 (2013): 2458–65. http://dx.doi.org/10.1021/ic3023503.

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28

Luo, Yu Ran, and Sidney W. Benson. "A new electronegativity scale for the correlation of heats of formation. 2. The differences in heats of formation between hydrogen and methyl derivatives." Journal of the American Chemical Society 111, no. 7 (1989): 2480–82. http://dx.doi.org/10.1021/ja00189a018.

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29

Heřmánek, Stanislav, Jiří Fusek, Otomar Kříž, Bohuslav Čásenský, and Zbynĕk Černý. "Alkoxohydridoaluminates. I 27Al NMR Characteristics of (C4 H9)4N+ AlH4-n(OR)n- in Benzene." Zeitschrift für Naturforschung B 42, no. 5 (1987): 539–45. http://dx.doi.org/10.1515/znb-1987-0505.

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The 27Al NMR spectra of (C4H9)4N+AlH4-n(OR)n- prepared in the reaction of (C4H9)4NAlH4 with ROH (R = CH3, C2H5, i-C3H7, t-C4H9, n-C5H11, n-C9H19, cyclo-C6U11, C6H5, CH3OCH2CH2) in benzene show - in contrast to the Li+ and Na+ salts - a distinct H-splitting, which has allowed to ascertain: 1) the presence of all members (n = 0-4) in solution, 2) the Al chemical shift and AI -H coupling constant of all individual classes, namely (n = 0): 101.6 ppm, quintet 174 Hz; (n = 1): 114-123 ppm, quartet 184-193 Hz; (n = 2): 103-112 ppm, triplet 197-219 Hz; (n = 3): 75-91 ppm, doublet 218-237 Hz; (n = 4):

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30

Cook, IB. "Caveat Regarding the Use of Substituent Parameters in Statistical Analyses of Molecular Properties. II. Case Study : 13 N.M.R. of 2-Substituted Pyridines and Monosubstituted Benzenes." Australian Journal of Chemistry 42, no. 9 (1989): 1493. http://dx.doi.org/10.1071/ch9891493.

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Carbon-13 n.m.r. substituent chemical shifts of equivalent positions on monosubstituted benzenes and 2-substituted pyridines are analysed by multiple linear regression on combinations of a field, resonance, electronegativity and three polarizability parameters. The ortho and meta positions of the 2-pyridine and benzene series are poorly described by σF and σR parameters, but a much improved fit is obtained when σx and/or a bond polarizability parameter σ α,(C-X) are included. The mechanism of shift formation differs markedly between the two systems when the C2, C4 and C6 positions on pyridine

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31

Ferraro, John R., Hau H. Wang, John Ryan, and Jack M. Williams. "FT-IR Micro-Spectroscopic Studies of Several Charge-Transfer Organic Electrical Conductors." Applied Spectroscopy 41, no. 8 (1987): 1377–82. http://dx.doi.org/10.1366/0003702874447347.

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A series of infrared reflectance measurements using FT-IR Micro methods were conducted on bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or “ET”) and bis(propylenedithio)tetrathiafulvalene (BPDT or “PT”) salts of the type (ET)2 X, where X = I3, AuCl2−, AuBr2−, AuI2−, I2Br−, IBr2, ICl2, ReO4−, ClO4−, and [Formula: see text]; and (PT)2 X, where X = I3−, IBr2−, I2Br−, and ICl2−. The technique is useful for characterizing, at room temperature, differences between β-, β′- and α′-type structures vs. α-structures. The β-, β′-, and α′-type structures show a vibrational feature at ∼1280 cm−1 which has

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32

Wen, Bo, Yunzi Miao, Zhijie Zhang, et al. "Tuning Electromagnetic Parameters Induced by Synergistic Dual-Polarization Enhancement Mechanisms with Amorphous Cobalt Phosphide with Phosphorus Vacancies for Excellent Electromagnetic Wave Dissipation Performance." Nanomaterials 13, no. 23 (2023): 3025. http://dx.doi.org/10.3390/nano13233025.

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The understanding of amorphous and heterojunction materials has been widely used in the field of electromagnetic wave absorption due to their unique physical and chemical properties. However, the effectiveness of individual strategies currently used is still limited. Well-designed compositions and amorphous structures simplify the effect of different polarization mechanisms on the absorption of electromagnetic waves. In this work, through the carbonization and controlled phosphating of one-dimensional Co Metal–Organic Framework (Co-MOF) nanorods, the synthesis of complex components and amorpho

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33

Krishnan, Manikandan, Jiaojiao Meng, Bai-zhuo Li, et al. "Evolution of structural dependent superconducting properties on Re-Os-W-Mo-Ta high entropy alloys." Superconductor Science and Technology 38, no. 7 (2025): 075014. https://doi.org/10.1088/1361-6668/ade9f4.

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Abstract Structural, superconducting ground state, and normal state properties on Re-Os-W-Mo-Ta high-entropy alloys (HEAs) were investigated using powder x-ray diffraction, magnetization measurements, electrical resistivity analysis, and specific heat measurements. The structural phase transformation was found to develop through compositional variations of the primary elements of HEAs, leading to the formation of phases such as bcc-type Re23Os5W33Mo34Ta5, σ-type Re31Os18W23Mo23Ta5, and α-Mn-type Re33Os34W11Mo11Ta11. These impurity-free samples, displaying a single-phase structure, exhibit bulk

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34

El-Hamdi, Majid, Jordi Poater, F. Matthias Bickelhaupt, and Miquel Sola. "ChemInform Abstract: X2Y2Isomers: Tuning Structure and Relative Stability Through Electronegativity Differences (X: H, Li, Na, F, Cl, Br, I; Y: O, S, Se, Te)." ChemInform 44, no. 20 (2013): no. http://dx.doi.org/10.1002/chin.201320001.

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35

Kutter, Felix, Andreas Denhof, Enno Lork, Stefan Mebs, and Jens Beckmann. "1,8-Bis(diphenylphosphino)biphenylene. A new ligand for late transition metal complexes." Zeitschrift für Kristallographie - Crystalline Materials 233, no. 9-10 (2018): 627–39. http://dx.doi.org/10.1515/zkri-2018-2053.

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Abstract The synthesis of the isomeric compounds 1,8-bis(diphenylphosphino)biphenylene (1) and 1,5-bis(diphenylphosphino)biphenylene (2) is reported. Compound 1 was used as bidentate ligand towards late transition metal chlorides giving rise to six complexes 1·MCl2 (M=Ni, Pd, Pt) and 1·MCl (M=Cu, Ag, Au), which have been fully characterized. The electronic bond characteristics of the polar-covalent M–P and M–Cl bonds of 1·MCl2 (M=Ni, Pd, Pt) and 1·MCl (M=Cu, Ag, Au) were determined by a computational real-space bonding indicator (RSBI) analyses including the atoms-in-molecules, electron locali

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36

Bhanuka, Sunita, Sarita Khaturia, Mamta Chahar, and Har Lal Singh. "Design, Spectroscopic Characterization and Theoretical Studies of Organotin(IV) and Organosilicon(IV) Complexes with Schiff Base Ligands Derived from Amino Acids." Asian Journal of Chemistry 32, no. 11 (2020): 2821–28. http://dx.doi.org/10.14233/ajchem.2020.22850.

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A new series of organotin(IV) and organosilicon(IV) complexes were synthesized using the Schiff base ligands [2-((3,4-dimethoxybenzylidene)amino)-3-(1H-indol-3-yl)propanoic acid (L1H) and 2-((3,4-dimethoxybenzylidene)amino)-3-methylbutanoic acid (L2H)]. The synthesized compounds were characterized by IR, NMR (1H and13C), elemental analysis and theoretical studies. The molar conductivity values of the complexes in DMF implied the presence of non-electrolyte species. Spectral data showed that in these complexes the metal atoms are coordinated with the Schiff base ligand acts as a bidentate ON mo

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37

Kirovskaya, I. A., P. E. Nor, A. O. Ekkert, R. V. Ekkert, and N. V. Chernous. "New materials based on inp-cdte, cds-cdte systems. Their comparative properties." Materials Science, no. 1 (2023): 21–27. https://doi.org/10.31044/1684-579x-2023-0-1-21-27.

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Methods for production of solid solutions of InP-CdTe and CDs-CdTe systems (hetero- and homo-substitution) have been developed. The obtained solid solutions were certificated on the basis of the results of X-ray, micro-, electron-microscopic and optical studies as solid substitution solutions with structures of sphalerite and wurtzite, respectively; the average sizes (dav) and average numbers (nav) of the most represented component particles, the values of the band gap (∆E) of solid solutions were determined. The acid-base properties of the surfaces of components of the systems were studied, t

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38

Long, Zihan, Chunya Ma, Jian Zhu, Ping Wang, Yelin Zhu, and Zhiming Liu. "Effects of Carbonaceous Materials with Different Structures on Cadmium Fractions and Microecology in Cadmium-Contaminated Soils." International Journal of Environmental Research and Public Health 19, no. 19 (2022): 12381. http://dx.doi.org/10.3390/ijerph191912381.

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Carbonaceous materials have proved to be effective in cadmium remediation, but their influences on soil microecology have not been studied well. Taking the structural differences and the maintenance of soil health as the entry point, we chose graphene (G), multi-walled carbon nanotubes (MWCNTs), and wetland plant-based biochar (ZBC) as natural and engineered carbonaceous materials to explore their effects on Cd fractions, nutrients, enzyme activities, and microbial communities in soils. The results showed that ZBC had stronger electronegativity and more oxygen-containing functional groups, whi

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39

Liu, Ning, Chen Chen, Isaac Chang, Pengjie Zhou, and Xiaojing Wang. "Compositional Dependence of Phase Selection in CoCrCu0.1FeMoNi-Based High-Entropy Alloys." Materials 11, no. 8 (2018): 1290. http://dx.doi.org/10.3390/ma11081290.

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To study the effect of alloy composition on phase selection in the CoCrCu0.1FeMoNi high-entropy alloy (HEA), Mo was partially replaced by Co, Cr, Fe, and Ni. The microstructures and phase selection behaviors of the CoCrCu0.1FeMoNi HEA system were investigated. Dendritic, inter-dendritic, and eutectic microstructures were observed in the as-solidified HEAs. A simple face centered cubic (FCC) single-phase solid solution was obtained when the molar ratio of Fe, Co, and Ni was increased to 1.7 at the expense of Mo, indicating that Fe, Co, and Ni stabilized the FCC structure. The FCC structure was

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40

Goh, Phoi Chin, Kui Yao, and Zhong Chen. "Ferroelectric thin films with complex composition of PNN–PZN–PMN–PZ–PT and excess NiO." Journal of Materials Research 23, no. 2 (2008): 536–42. http://dx.doi.org/10.1557/jmr.2008.0067.

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Ferroelectric thin films of the 0.1Pb(Ni1/3Nb2/3)O3–0.35Pb(Zn1/3Nb2/3)O3–0.15Pb (Mg1/3Nb2/3)O3–0.1PbZrO3–0.3PbTiO3 (PNN–PZN–PMN–PZ–PT) complex oxide system were prepared on Pt/Ti/SiO2/Si substrates using a polymer-modified sol-gel method followed by a rapid thermal annealing (RTA) process. It was found that the addition of excess NiO is effective in stabilizing the perovskite phase while suppressing the pyrochlore phase. The crystalline structure and morphology of the films with different amounts of access NiO were studied with x-ray diffraction (XRD) and field-emission scanning electron micro

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Aparna, Das. "Quantitative structure-property relationships of Taxol, Taxotere and their epi-isomers." Journal of Indian Chemical Society Vol. 97, No. 11b, Nov 2020 (2020): 2468–76. https://doi.org/10.5281/zenodo.5656707.

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Department of Mathematics and Natural Sciences, College of Sciences and Human Studies, Prince Mohammad Bin Fahd University, Al Khobar 31952, Kingdom of Saudi Arabia <em>E</em>-<em>mail:</em> aparnadasam@gmail.com, adas@pmu.edu.sa <em>Manuscript received online 20 October 2020, revised and accepted 31 November 2020</em> The current study investigates the importance of molecular structure analysis based on density functional theory (DFT) with a focus on Taxol, Taxotere, and related compounds. Numerous physicochemical parameters of these compounds with respect to their biological activity are cal

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Majid, Abdul, Sidra Arif, Tariq M. Younes, Mohammad Alkhedher, and Sayed M. ElDin. "DFT Study of Heteronuclear (TMFeO3)x Molecular Clusters (Where TM = Sc, Ti, Fe and x = 2, 4, 8) for Photocatalytic and Photovoltaic Applications." Energies 15, no. 19 (2022): 7253. http://dx.doi.org/10.3390/en15197253.

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The computational modeling of metal oxide clusters for photovoltaic application is carried out by using density functional theory. The structural and electronic properties of heteronuclear (TMFeO3)x molecular clusters (where x = 2, 4, 8 and TM = Sc, Ti, Fe) are investigated in detail. The physical parameters such as energy gap, formation energy, binding energy, and stability are determined. The computed values and trends in electronegativity (χ), chemical potential (μ), hardness (η) and softness (S), positions of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbita

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Adak, Abhishek K., Devina Sharma, and Shobhana Narasimhan. "Blue and black phosphorene on metal substrates: a density functional theory study." Journal of Physics: Condensed Matter 34, no. 8 (2021): 084001. http://dx.doi.org/10.1088/1361-648x/ac394e.

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Abstract We have performed density functional theory calculations to study blue phosphorene and black phosphorene on metal substrates. The substrates considered are the (111) and (110) surfaces of Al, Cu, Ag, Ir, Pd, Pt and Au and the (0001) and (10 1 ¯ 0) surfaces of Zr and Sc. The formation energy E F is negative (energetically favorable) for all 36 combinations of overlayer and substrate. By comparing values of ΔΩ, the change in free energy per unit area, as well as the overlayer-substrate binding energy E b, we identify that Ag(111), Al(110), Cu(111), Cu(110) and possibly Au(110) may be es

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Li, Ju. "The Mechanics and Physics of Defect Nucleation." MRS Bulletin 32, no. 2 (2007): 151–59. http://dx.doi.org/10.1557/mrs2007.48.

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AbstractThe following article is based on the Outstanding Young Investigator Award presentation given by Ju Li on April 19, 2006, at the Materials Research Society Spring Meeting in San Francisco. Li received the award “for his innovative work on the atomistic and first-principles modeling of nanoindentation and ideal strength in revealing the genesis of materials deformation and fracture.”Defect nucleation plays a critical role in the mechanical behavior of materials, especially if the system size is reduced to the submicron scale. At the most fundamental level, defect nucleation is controlle

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Palenik, Gus J. "A critical evaluation of homo- and hetero-leptic cadmium complexes using bond valence sums." Canadian Journal of Chemistry 84, no. 2 (2006): 99–104. http://dx.doi.org/10.1139/v05-227.

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The effect of the donor atoms in Cd complexes on the determination of R0 values for the bond valence sum (BVS) is reported. A total of 1321 CdXmYn fragments with X and Y = O, N, S, Cl, Br, and I were used to calculate the R0 values for CdX bonds from both homoleptic and heteroleptic fragments. The R0 values determined from mixed CdXmYn fragments agree with those determined from the homoleptic species, with no significant differences in the values as a function of either electronegativity or hardsoft character of the atoms. The new R0 values derived from the homoleptic series recommended for

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Guan, Siyue, Yue Wang, Ting Hu, et al. "Study on the Selectivity of Molecular Imprinting Materials Determined through Hydrogen Bonding on Template Molecular Structures of Flavonoids." Molecules 29, no. 6 (2024): 1292. http://dx.doi.org/10.3390/molecules29061292.

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Molecular imprinting technology is widely used for the specific identification of compounds, but the selective recognition mechanisms of the same compounds still need to be further studied. Based on differences in hydrogen bond size and orientation, molecularly imprinted polymers (MIPs) were designed to adsorb flavonols with the same parent core and different hydroxyl groups. A surface-imprinted material was designed with silicon dioxide as the carrier, myricetin as the template molecule, and methacrylic acid (MAA) as the functional monomer. Scanning electron microscopy (SEM), Brunauer–Emmett–

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Harms, Wiebke, Marco Wendorff, and Caroline Röhr. "Gemischte Erdalkalimetall-Trielide AIIM1IIIx M2 III2– x (AII = Ca, Sr, Ba; MIII = Al, Ga, In). Strukturchemische und bindungstheoretische Untersuchungen / Mixed Alkaline Earth Trielides AIIM1IIIx M2III2−x (AII = Ca, Sr, Ba; MIII=Al, Ga, In). A Structural and Theoretical Study." Zeitschrift für Naturforschung B 62, no. 2 (2007): 177–94. http://dx.doi.org/10.1515/znb-2007-0207.

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The binary alkaline earth trielides of the composition AIIMIII 2 exhibit a puzzling variety of structure types ranging from electron precise Zintl compounds like CaIn2 and KHg2 (both with networks of four-bonded M− entities) and the AlB2 structure type (with graphite analogue M sheets) to the cubic Laves phases e. g. of CaAl2. The examination of the phase stabilities of mixed compounds AM1IIIx M2III2−x of two trielides allows to separate the stability ranges in a structure map by taking the electronegativity differences of MIII and AII (Δ EN) and the radius ratios (RR = rM/rA) into account: Th

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Pehlivan, Özge, Mateusz Waliczek, Monika Kijewska, and Piotr Stefanowicz. "Selenium in Peptide Chemistry." Molecules 28, no. 7 (2023): 3198. http://dx.doi.org/10.3390/molecules28073198.

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In recent years, researchers have been exploring the potential of incorporating selenium into peptides, as this element possesses unique properties that can enhance the reactivity of these compounds. Selenium is a non-metallic element that has a similar electronic configuration to sulfur. However, due to its larger atomic size and lower electronegativity, it is more nucleophilic than sulfur. This property makes selenium more reactive toward electrophiles. One of the most significant differences between selenium and sulfur is the dissociation of the Se-H bond. The Se-H bond is more easily disso

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CHARISSE, M., M. MATHES, D. SIMON, and M. DRAEGER. "ChemInform Abstract: Mixed Group 14-Group 14 Bonds. Part 5. Six Perphenylated Propane Analogues Ph3M-M′Ph2-M′′Ph3 (M, M′, M′′: Si/Ge): Electronegativity Differences Between Silicon and Germanium." ChemInform 24, no. 33 (2010): no. http://dx.doi.org/10.1002/chin.199333232.

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Stack, Tyler M. M., William H. Johnson Jr., and Christian P. Whitman. "Synthesis and enzymatic ketonization of the 5-(halo)-2-hydroxymuconates and 5-(halo)-2-hydroxy-2,4-pentadienoates." Beilstein Journal of Organic Chemistry 13 (May 26, 2017): 1022–31. http://dx.doi.org/10.3762/bjoc.13.101.

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5-Halo-2-hydroxymuconates and 5-halo-2-hydroxy-2,4-pentadienoates are stable dienols that are proposed intermediates in bacterial meta-fission pathways for the degradation of halogenated aromatic compounds. The presence of the halogen raises questions about how the bulk and/or electronegativity of these substrates would affect enzyme catalysis or whether some pathway enzymes have evolved to accommodate it. To address these questions, 5-halo-2-hydroxymuconates and 5-halo-2-hydroxy-2,4-pentadienoates (5-halo = Cl, Br, F) were synthesized and a preliminary analysis of their enzymatic properties c

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