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Artículos de revistas sobre el tema "Hammond’s postulate"

Autor: Grafiati
Publicado: 6 de septiembre de 2023
Última modificación: 19 de julio de 2025

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1

Carreón-Macedo, José-Luis, Jeremy N. Harvey, and Rinaldo Poli. "The Reductive Elimination of Methane fromansa-Hydrido(methyl)metallocenes of Molybdenum and Tungsten: Application of Hammond’s Postulate to Two-State Reactions." European Journal of Inorganic Chemistry 2005, no. 15 (2005): 2999–3008. http://dx.doi.org/10.1002/ejic.200500236.

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2

Salazar-Barrientos, Jesús Iván, José Manuel Guevara-Vela, Marco A. García-Revilla, et al. "Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine." Molecules 30, no. 3 (2025): 510. https://doi.org/10.3390/molecules30030510.

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Cisplatin is still a first-line agent in cancer treatment due to its effectiveness. Despite the large body of research concerning this drug, the role of explicit water molecules in its mechanism remains uncertain. We addressed the addition of cisplatin with the nitrogenous DNA bases adenine and guanine, with an emphasis on the impact of explicit microsolvation on every step of the action pathway of this pharmaceutical. We used electronic structure calculations to explore the energetics of the key reactions of this mechanism. We also exploited state-of-the-art methods of wave function analyses,
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3

YARNELL, AMANDA. "HAMMOND POSTULATE." Chemical & Engineering News Archive 81, no. 20 (2003): 42. http://dx.doi.org/10.1021/cen-v081n020.p042.

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4

Petersson, G. A., T. G. Tensfeldt, and J. A. Montgomery. "Vinylidene and the Hammond postulate." Journal of the American Chemical Society 114, no. 15 (1992): 6133–38. http://dx.doi.org/10.1021/ja00041a034.

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5

Nalewajski, Roman F., and Elżbieta Broniatowska. "Information distance approach to Hammond postulate." Chemical Physics Letters 376, no. 1-2 (2003): 33–39. http://dx.doi.org/10.1016/s0009-2614(03)00915-1.

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6

Denisov, E. T. "The Hammond postulate: A quantitative interpretation." Russian Journal of Physical Chemistry B 2, no. 3 (2008): 343–49. http://dx.doi.org/10.1134/s1990793108030020.

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7

Cremer, Dieter, and Elfi Kraka. "Verification and Quantification of the Hammond-Leffler Postulate." Revista Processos Químicos 6, no. 11 (2012): 27–30. http://dx.doi.org/10.19142/rpq.v6i11.152.

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O postulado de Hammond-Leffl er prevê que reações exotérmicas possuem estados de transições (ET) mais similares a estrutura dos reagentes e as reações endotérmicas mais similares aos produtos. Nós mostramos que esta previsão pode ser verifi cada calculandose a trajetória de reação e a sua curvatura utilizando métodos de química quântica. A trajetória escalar da curvatura adota o ponto máximo da reação onde há a quebra e a formação de ligações durante o processo químico. É sempre possível defi nir o centro da área desta trajetória. A mudança do ET em relação a este centro muda linearmente com a
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8

Hiranmay, Maity, and Reddy Govardhan. "Transition state ensemble in salt induced protein folding follows Hammond's postulate." Journal of Indian Chemical Society Vol. 96, Jul 2019 (2019): 981–90. https://doi.org/10.5281/zenodo.5644788.

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Solid State and Structural Chemistry Unit, Indian Institute of Science, Bengaluru-560 012, India <em>E-mail</em>: greddy@iisc.ac.in <em>Manuscript received online 02 May 2019, revised and accepted 28 May 2019</em> The transition state ensemble (TSE) plays a key role in determining the folding time scale of small single domain proteins, which exhibit two-state folding kinetics. Salts can change the stability of protein conformations and strongly influence the protein structure in the TSE. In this paper we studied the effect of protective salts, which stabilise the protein folded states, on the
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9

Scala, Alfred A. "Free Radical Halogenation, Selectivity, and Thermodynamics: The Polanyi Principle and Hammond's Postulate." Journal of Chemical Education 81, no. 11 (2004): 1661. http://dx.doi.org/10.1021/ed081p1661.

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10

Meany, J. E., Vicky Minderhout, and Y. Pocker. "Application of Hammond's Postulate. An Activity for Guided Discovery Learning in Organic Chemistry." Journal of Chemical Education 78, no. 2 (2001): 204. http://dx.doi.org/10.1021/ed078p204.

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11

Ponec, Robert, Gleb Yuzhakov, and Jaroslav Pecka. "Similarity approach to chemical reactivity. Theoretical justification of the Hammond postulate." Journal of Mathematical Chemistry 19, no. 3 (1996): 265–70. http://dx.doi.org/10.1007/bf01166718.

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12

Arteca, Gustavo A., and O. Tapia. "Generalized electronic diabatic approach to structural similarity and the Hammond postulate." International Journal of Quantum Chemistry 107, no. 2 (2006): 382–95. http://dx.doi.org/10.1002/qua.21157.

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13

Majumdar, D., S. P. Bhattacharyya, and D. K. Maity. "Local Hammond postulate and a local model for monitoring reaction paths." International Journal of Quantum Chemistry 43, no. 4 (1992): 567–72. http://dx.doi.org/10.1002/qua.560430408.

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14

Cioslowski, Jerzy. "Quantifying the Hammond postulate: intramolecular proton transfer in substituted hydrogen catecholate anions." Journal of the American Chemical Society 113, no. 18 (1991): 6756–60. http://dx.doi.org/10.1021/ja00018a006.

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15

Arteca, Gustavo A., and Paul G. Mezey. "Validity of the Hammond postulate and constraints on general one-dimensional reaction barriers." Journal of Computational Chemistry 9, no. 7 (1988): 728–44. http://dx.doi.org/10.1002/jcc.540090704.

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16

Jursic, Branko S. "AM1 semiempirical study of benzopyrroles as dienes for Diels-Alder reaction." Canadian Journal of Chemistry 74, no. 1 (1996): 114–20. http://dx.doi.org/10.1139/v96-015.

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A qualitative approach for quick evaluation of the reactivity of dienes such as cyclopentadiene, furan, pyrrole, indole, and isoindole for Diels–Alder reactions was applied. As qualitative methods, the frontier molecular orbital (FMO) energy gap and the Hammond postulate through bond orders and energy of the reaction were evaluated for such dienophiles as ethylene, 1,3-dioxa-4-cyclopentene, and maleic anhydride. It was demonstrated that pyrrole and benzopyrroles are poor dienes in comparison with cyclopentadiene and furan. Because the reaction is controlled by the HOMO of the diene there are s
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17

Solà, Miquel, and Alejandro Toro-Labbé. "The Hammond Postulate and the Principle of Maximum Hardness in Some Intramolecular Rearrangement Reactions." Journal of Physical Chemistry A 103, no. 44 (1999): 8847–52. http://dx.doi.org/10.1021/jp990576e.

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18

Bulat, Felipe A., and Alejandro Toro-Labbé. "An Extension of the Hammond Postulate. Structural Effects on the Classification of Chemical Reactions." Journal of Physical Chemistry A 107, no. 19 (2003): 3987–94. http://dx.doi.org/10.1021/jp022025l.

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19

Sartin, Loleta D., and Vicki Luther. "University-School Partnerships: A True Story of How They Work and Who They Help." Georgia Journal of Literacy 32, no. 2 (2009): 9–14. http://dx.doi.org/10.56887/galiteracy.81.

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University researchers are calling for partnerships as a way to improve PK-12 schools and their own teacher education and school policy research (Via, 2008). Amongst the approximate 107,235 people graduating with a degree in education, many are in need of additional support and best practice acquisition (NCES, 2007; Darling-Hammond, 2000). Henderson, Mapp, Johnson, and Davies (2007), in their book Beyond the Bake Sale, postulate that partnerships and student achievement are closely linked.
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20

Rajendran, Kamalraj V., Kirill V. Nikitin, and Declan G. Gilheany. "Hammond Postulate Mirroring Enables Enantiomeric Enrichment of Phosphorus Compounds via Two Thermodynamically Interconnected Sequential Stereoselective Processes." Journal of the American Chemical Society 137, no. 29 (2015): 9375–81. http://dx.doi.org/10.1021/jacs.5b04415.

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21

Haddon, Robert C., Ziqi Tian, and De-en Jiang. "Comparative Reaction Diagrams for the SN2 Reaction Formulated According to the Leffler Analysis and the Hammond Postulate." Journal of Organic Chemistry 81, no. 9 (2016): 3648–53. http://dx.doi.org/10.1021/acs.joc.6b00298.

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22

Arteca, Gustavo A., and Paul G. Mezey. "Molecular similarity and molecular shape changes along reaction paths: a topological analysis and consequences on the Hammond postulate." Journal of Physical Chemistry 93, no. 12 (1989): 4746–51. http://dx.doi.org/10.1021/j100349a014.

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23

Lopez, Xabier, Annick Dejaegere, and Martin Karplus. "Solvent Effects on the Reaction Coordinate of the Hydrolysis of Phosphates and Sulfates: Application of Hammond and Anti-Hammond Postulates to Understand Hydrolysis in Solution." Journal of the American Chemical Society 123, no. 47 (2001): 11755–63. http://dx.doi.org/10.1021/ja010683y.

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24

Matouschek, A., and A. R. Fersht. "Application of physical organic chemistry to engineered mutants of proteins: Hammond postulate behavior in the transition state of protein folding." Proceedings of the National Academy of Sciences 90, no. 16 (1993): 7814–18. http://dx.doi.org/10.1073/pnas.90.16.7814.

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25

Donahue, Neil M. "Revisiting the Hammond Postulate: The Role of Reactant and Product Ionic States in Regulating Barrier Heights, Locations, and Transition State Frequencies†." Journal of Physical Chemistry A 105, no. 9 (2001): 1489–97. http://dx.doi.org/10.1021/jp001004t.

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26

Ponec, Robert. "Molecular Basis of LFER. Simple Model for the Estimation of Brønsted Exponent in Acid-Base Catalysis." Collection of Czechoslovak Chemical Communications 69, no. 12 (2004): 2121–33. http://dx.doi.org/10.1135/cccc20042121.

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A simple model was proposed allowing to estimate the Brønsted exponents in acid-base catalysis on the basis of the pK values of the species participating in the proton transfer process. The approach was tested using the experimental data on the basically catalyzed halogenation of carbonyl compounds and on the proton removal from nitroalkanes. It has been shown that the model is able to reproduce the Brønsted exponents not only in the case of "ordinary" Brønsted plots with the slope within the expected range 0-1 but also for unusual plots with negative slopes. In addition, the proposed model op
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27

Kim, Sung Soo, Hong Rae Kim, Hong Bae Kim, Sang Jun Youn, and Chul Jae Kim. "Homolytic Fragmentations of Benzyl Methyl Substituted-Benzyl Carbinyloxy Radicals and Related Reactions: Limitations of the Leffler-Hammond Postulate and the Reactivity/Selectivity Principle." Journal of the American Chemical Society 116, no. 7 (1994): 2754–58. http://dx.doi.org/10.1021/ja00086a008.

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28

Rico-Pasto, Marc, Annamaria Zaltron, and Felix Ritort. "Force Dependence of Proteins’ Transition State Position and the Bell–Evans Model." Nanomaterials 11, no. 11 (2021): 3023. http://dx.doi.org/10.3390/nano11113023.

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Single-molecule force spectroscopy has opened a new field of research in molecular biophysics and biochemistry. Pulling experiments on individual proteins permit us to monitor conformational transitions with high temporal resolution and measure their free energy landscape. The force–extension curves of single proteins often present large hysteresis, with unfolding forces that are higher than refolding ones. Therefore, the high energy of the transition state (TS) in these molecules precludes kinetic rates measurements in equilibrium hopping experiments. In irreversible pulling experiments, forc
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29

Nalewajski, Roman F. "Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective." Applied Sciences 9, no. 6 (2019): 1262. http://dx.doi.org/10.3390/app9061262.

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Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy component, which also determines the overall gradient information. Continuities of molecular probability and current distributions, reflecting the modulus and phase components of molecular wavefunctions, respectively, are summarized. Resultant measures of the entropy/information descriptors of electronic states, combining the classical (probability)
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30

Thomas, Lawrence J., Laura A. Vitale, Michael Murphy, et al. "Abstract 2963: CDX-585, a novel bispecific antibody targeting PD-1 and ILT4." Cancer Research 83, no. 7_Supplement (2023): 2963. http://dx.doi.org/10.1158/1538-7445.am2023-2963.

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Abstract Both PD-1 and ILT4 (LILRB2, CD85d) have well established immunosuppressive effects that enable tumors to evade anti-tumor immunity. Tumor expression of PD-L1 and ILT4 has been associated with poor clinical outcomes in several cancer types. Recently, ILT4 activation has been postulated as a resistance mechanism for PD-1/PD-L1 blockade prompting the investigation of dual blockade of these pathways. Siu, L.L. et al. (2022 Clin Cancer Res 28: 57-70) reported encouraging results of the initial clinical study combining the ILT4 antagonist mAb MK-4830 with pembrolizumab. The combination was
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31

Adeboye, O. O. "COMPUTATIONAL MODELLING OF THE ACTIVATION PARAMETERS OF DIELS ALDER REACTION OF QUINOFLAVONOID AND 2, 3 DIMETHYLBUTA-1, 3-DIENE." Journal of Chemical Society of Nigeria 48, no. 5 (2023). http://dx.doi.org/10.46602/jcsn.v48i5.922.

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Kinetics and thermodynamics of Diels alder reaction of quinoflavoniod and 2, 3 dimethylbuta-1,3-diene was studied using ab-initio method with Hartree Fock at 6-311G* basis set in spartan, Conformational search was carried out on the molecules to obtain the structures that has the lowest energy, an indication of the stability of the structure. Reaction path calculation was done on the most stable structure using C26 – C15 and C27 – C14 as reaction coordinate in 20 iterations, this was done to ascertain the reaction mechanism. Geometric calculation was carried out on the structures of the reacta
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32

Bochet, Christian G., and Freya M. Harvey. "Is there a photochemical Hammond postulate?" Chemical Science, 2021. http://dx.doi.org/10.1039/d0sc04370b.

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33

Mayr, Herbert, and Armin R. Ofial. "When Does Hammond's Postulate Predict Stabilities of Carbocations?" Israel Journal of Chemistry, May 3, 2023. http://dx.doi.org/10.1002/ijch.202300054.

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34

Cammi, Roberto, and Bo Chen. "Studying and exploring potential energy surfaces of compressed molecules: a fresh theory from the eXtreme Pressure Polarizable Continuum Model." Journal of Chemical Physics, August 23, 2022. http://dx.doi.org/10.1063/5.0104269.

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We present a new theory for studying and exploring the potential energy surface of compressed molecular systems as described within the XP-PCM framework. The effective potential energy surface is defined by the sum of the electronic energy of the compressed system and the pressure-volume work that is necessary in order to create the compression cavity at the given condition of pressure. We show that the resulting total energy Gt is related to the electronic energy by a Legendre transform, in which the pressure and volume of the compression cavity are the conjugate variables. We present an anal
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35

Su, Ming-Der, and Shi-Hao Wu. "Significant Insights into the Origins of Reaction Barriers Governing the Addition Reactions of Olefins with Singly Bonded G13/P‐Based and Al/G15‐Based Molecules." Chemistry – An Asian Journal, March 10, 2025. https://doi.org/10.1002/asia.202500016.

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The addition reactions of propylene with singly bonded G13/P‐based (G13 = Group 13 element) and B/G15‐based (G15 = Group 15 element) molecules, all yielding the &gt;G13–G15&lt; geometrical structure, have been analyzed theoretically using density functional theory (DFT). The current DFT findings indicate that, of all singly bonded G13/P‐based and Al/G15‐based molecules, only Al/P‐Rea can reversibly carry out the [2 + 2] addition reaction with propylene, both from kinetic and thermodynamic viewpoints. The activation strain model suggests that the deformation energy of the singly bonded &gt;G13–
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36

Seltzer, Sean, Ashley Williams, and Tina Kader. "FRI435 A Grave Case Of Gynecomastia." Journal of the Endocrine Society 7, Supplement_1 (2023). http://dx.doi.org/10.1210/jendso/bvad114.1626.

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Abstract Disclosure: S. Seltzer: None. A. illiams: None. T. Kader: None. Background: Gynecomastia is a common endocrinology referral. Our team saw a patient in the clinic with an unusual presentation. Clinical Case: A 28 year old male presented with worsening painful gynecomastia affecting one breast initially but eventually progressing to both breasts. His secondary concern was a 40lb weight loss and new onset tremor. He declined hypogonadal symptoms, palpitations, or new testicular growth. Exam revealed a resting pulse of 120 b.p.m., a palpable goiter, visible tremor, hyperdynamic heart soun
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37

Ágoston, János, Asztéria Almási, Dóra Pinczés, Réka Sáray, Katalin Salánki, and László Palkovics. "First report of saffron latent virus in Crocus sativus from Hungary." Plant Disease, December 4, 2023. http://dx.doi.org/10.1094/pdis-09-23-1765-pdn.

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In early April of 2018 we sampled asymptomatic autumn flowering Crocus plants (Fig. S1.) in a private collection in Hajdú-Bihar county, Hungary. From each species (Cr. kotschyanus subsp. kotschyanus, Cr. sativus, Cr. speciosus) 200 mg leaf sample was collected from 5 neighboring shoot, which were treated as one sample. ELISA tests were carried out in duplicates using potyvirus-specific MAb PTY1 antibodies (Jordan and Hammond 1991) on the samples (Agdia, Elkhart, IN, USA). A sample was considered positive if the absorbance was at least three times greater than that of the negative control. Only
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