Relevant bibliographies by topics / Bond dissociation enthalpy

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters

Academic literature on the topic 'Bond dissociation enthalpy'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Bond dissociation enthalpy.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "Bond dissociation enthalpy"

1

Mahmood, Asif, Muhammad Saqib, Muhammad Ali, Muhammad Imran Abdullah, and Bilal Khalid. "Theoretical investigation for the designing of novel antioxidants." Canadian Journal of Chemistry 91, no. 2 (2013): 126–30. http://dx.doi.org/10.1139/cjc-2012-0356.

Full text
Abstract:
In this study, the antioxidant potential of salicylic acid and its derivatives was determined. O–H bond dissociation enthalpy ionization potential and spin densities were computed, which are important characteristics of antioxidants. We have designed new antioxidants on the basis of information obtained from the results of this study and a literature review. O–H bond dissociation enthalpy, ionization potential, and spin densities of designed compounds were also calculated to analyze the effect of the size of the heterocyclic ring, the electronegativity of the heteroatom, the number of hydroxyl
APA, Harvard, Vancouver, ISO, and other styles
2

Poliak, Peter, and Adam Vagánek. "Torsional deformation effect on the N—H bond dissociation energy in diphenylamine." Acta Chimica Slovaca 6, no. 2 (2013): 182–86. http://dx.doi.org/10.2478/acs-2013-0029.

Full text
Abstract:
Abstract In this work, the influence of the inter-ring dihedral angles and their deformation on the energetics of diphenylamine molecule and its radical is investigated by the B3LYP/6-311++G** approach. Our approximated bond dissociation enthalpy of diphenylamine is 370.0 kJ mol-1 and it is in good agreement with the recently published experimental data. The potential functions of both the molecule and the radical with respect to the mutual aromatic ring orientations are presented. The potential function for the molecule is of a double-barrier type, whereas the radical possesses a single-barri
APA, Harvard, Vancouver, ISO, and other styles
3

Feliciano, Inês O., Daniela P. Silva, M. Fátima M. Piedade, Carlos E. S. Bernardes, and Manuel E. Minas da Piedade. "First and Second Dissociation Enthalpies in Bi-Component Crystals Consisting of Maleic Acid and L-Phenylalanine." Molecules 26, no. 18 (2021): 5714. http://dx.doi.org/10.3390/molecules26185714.

Full text
Abstract:
The energetics of the stepwise dissociation of a A:B2 bi-component crystal, according to A:B2(cr) → A:B(cr) + B(cr) and A:B(cr) → A(cr) + B(cr), was investigated using MA:Phe2 and MA:Phe (MA = maleic acid; Phe = L-phenylalanine) as model systems. The enthalpy changes associated with these sequential processes and with the overall dissociation reaction A:B2(cr) → A(cr) + 2B(cr) were determined by solution calorimetry. It was found that they are all positive, indicating that there is a lattice enthalpy gain when MA:Phe2 is formed, either from the individual precursors or by adding Phe to MA:Phe.
APA, Harvard, Vancouver, ISO, and other styles
4

Tamafo Fouegue, Aymard Didier, Julius Numbonui Ghogomu, Désiré Bikélé Mama, Nyiang Kennet Nkungli, and Elie Younang. "Structural and Antioxidant Properties of Compounds Obtained from Fe2+Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies." Bioinorganic Chemistry and Applications 2016 (2016): 1–13. http://dx.doi.org/10.1155/2016/8636409.

Full text
Abstract:
The chelating ability of juglone and two of its derivatives towards Fe2+ion and the antioxidant activity (AOA) of the resulting chelates and complexes (in the presence of H2O and CH3OH as ligands) in gas phase is reported via bond dissociation enthalpy, ionization potential, proton dissociation enthalpy, proton affinity, and electron transfer enthalpy. The DFT/B3LYP level of theory associated with the 6-31+G(d,p) and 6-31G(d) Pople-style basis sets on the atoms of the ligands and the central Fe(II), respectively, was used. Negative chelation free energies obtained revealed that juglone derivat
APA, Harvard, Vancouver, ISO, and other styles
5

Ngo, Chinh Thi. "THERMOCHEMICAL PARAMETERS OF ERGOTHIONEINE: A DFT STUDY USING M06, WB97XD AND TPSSTPSS METHODS." Vietnam Journal of Science and Technology 54, no. 2C (2018): 299. http://dx.doi.org/10.15625/2525-2518/54/2c/11850.

Full text
Abstract:
Antioxidant properties of ergothioneine (ESH) have been investigated via hydrogen atomtransfer (HAT), single electron transfer-proton transfer (SET-PT) and sequential proton losselectron transfer (SPLET) mechanisms. Three new DFT methods including M06, WB97XD andTPSSTPSS at the 6-311++G(2df,2p) basis set were used to compute the thermochemicalparameters of ESH in the gas phase. Based on these methods, bond dissociation enthalpy (BDE),ionization energy (IE), proton dissociation enthalpy (PDE), proton affinity (PA) and electrontransfer enthalpy (ETE) were calculated. The results were also compar
APA, Harvard, Vancouver, ISO, and other styles
6

Xu, Shenying, Quan-De Wang, Mao-Mao Sun, Guoliang Yin, and Jinhu Liang. "Benchmark calculations for bond dissociation energies and enthalpy of formation of chlorinated and brominated polycyclic aromatic hydrocarbons." RSC Advances 11, no. 47 (2021): 29690–701. http://dx.doi.org/10.1039/d1ra05391d.

Full text
Abstract:
Benchmark calculations using state-of-the-art DFT functionals and composite methods for bond dissociation energy and enthalpy of formation of halogenated polycyclic aromatic hydrocarbons are performed.
APA, Harvard, Vancouver, ISO, and other styles
7

Le, Tien Dung. "COMPUTATIONAL STUDY OF MOLECULAR STRUCTURES AND ANTIOXIDANT MECHANISM OF OVOTHIOLS." Vietnam Journal of Science and Technology 54, no. 2C (2018): 328. http://dx.doi.org/10.15625/2525-2518/54/2c/11854.

Full text
Abstract:
In this paper, the molecular structure and antioxidant activity of ovothiols (OSH) have beenstudied by using four DFT functionals, namely B3LYP, B3PW91, X3LYP, M06 with the basisset of 6-311++G(2df,2p). Two major antioxidant mechanisms, namely, hydrogen atom transfer(HAT) and stepwise electron transfer-proton transfer (SET-PT) have been investigated andapplied on three optimized conformations of ovothiols. Bond dissociation enthalpy (BDE),vertical ionization energy (IE), proton dissociation enthalpy (PDE), chemical potential (μ),chemical hardness (η) and global electrophilicity (ω), have been
APA, Harvard, Vancouver, ISO, and other styles
8

Zhang, Hong-Yu. "On the O–H bond dissociation enthalpy of catechol." New Journal of Chemistry 27, no. 3 (2003): 453–54. http://dx.doi.org/10.1039/b212161c.

Full text
APA, Harvard, Vancouver, ISO, and other styles
9

NAJAFI, MEYSAM, MOHAMMAD NAJAFI, and HOUSHANG NAJAFI. "THEORETICAL STUDY OF THE SUBSTITUENT EFFECTS ON THE REACTION ENTHALPIES OF THE ANTIOXIDANT MECHANISMS OF STOBADINE DERIVATIVES IN THE GAS-PHASE AND WATER." Journal of Theoretical and Computational Chemistry 12, no. 02 (2013): 1250116. http://dx.doi.org/10.1142/s0219633612501167.

Full text
Abstract:
In this paper the reaction enthalpies of three antioxidant action mechanisms, HAT, SET–PT, and SPLET, for mono-substituted Stobadines were calculated in gas-phase and water. Results show that electron-withdrawing substituents increase the bond dissociation enthalpy (BDE), ionization potential (IP), and electron transfer enthalpy (ETE), while electron-donating ones cause a rise in the proton dissociation enthalpy (PDE) and proton affinity (PA). In comparison to gas-phase, water attenuates the substituent effect on all reaction enthalpies. Results show that IP and BDE values can be successfully
APA, Harvard, Vancouver, ISO, and other styles
10

Ogunyemi, Babatunde T. "Quantum chemical insights into the antioxidant mechanisms of luteolin and isorhamnetin: Elucidating structure-reactivity relationships, pharmacokinetics, and toxicity for therapeutic potential." Communication in Physical Sciences 12, no. 2 (2025): 1081–93. https://doi.org/10.4314/cps.v12i2.29.

Full text
Abstract:
This study presents a comprehensive computational evaluation of the antioxidant properties, physicochemical characteristics, pharmacokinetics, and toxicity profiles of two naturally occurring flavonoids—luteolin and isorhamnetin. Using quantum chemical descriptors and density functional theory (DFT) at the B3LYP/6-31G(d,p) level, we assessed the bond dissociation enthalpy (BDE), adiabatic ionization potential (AIP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE) of both compounds. Isorhamnetin demonstrated superior antioxidant potential, with low
APA, Harvard, Vancouver, ISO, and other styles
More sources

Dissertations / Theses on the topic "Bond dissociation enthalpy"

1

Lescic, Sergiu. "Etude théorique du mécanisme de décomposition d'adduits de spin issus du piégeage de radicaux alkylperoxyle par des N-oxy-pyrrolines." Thesis, Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4752.

Full text
Abstract:
A l'aide de la spectroscopie par Résonance Paramagnétique Électronique (RPE), la détection des certaines espèces radicalaires à très faible durée de vie se fait par la méthode du spin-trapping. Cette technique permet de caractériser ces radicaux “libres” en les piégeant à l'aide d'une molécule diamagnétique (nitrone) pour donner naissance à une espèce paramagnétique persistante (adduit de spin), ayant un spectre RPE caractéristique du radical piégé. Le temps de demi-vie d'un adduit du spin est fortement corrélé à la nature de la nitrone et du radical piégé (alkyle, alc
APA, Harvard, Vancouver, ISO, and other styles
2

Lescic, Sergiu. "Etude théorique du mécanisme de décomposition d'adduits de spin issus du piégeage de radicaux alkylperoxyle par des N-oxy-pyrrolines." Electronic Thesis or Diss., Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4752.

Full text
Abstract:
A l'aide de la spectroscopie par Résonance Paramagnétique Électronique (RPE), la détection des certaines espèces radicalaires à très faible durée de vie se fait par la méthode du spin-trapping. Cette technique permet de caractériser ces radicaux “libres” en les piégeant à l'aide d'une molécule diamagnétique (nitrone) pour donner naissance à une espèce paramagnétique persistante (adduit de spin), ayant un spectre RPE caractéristique du radical piégé. Le temps de demi-vie d'un adduit du spin est fortement corrélé à la nature de la nitrone et du radical piégé (alkyle, alc
APA, Harvard, Vancouver, ISO, and other styles
3

Halvachizadeh, Jaleh. "The Investigation of Reactions of Atomic Metal Anions with Small Hydrocarbons and Alcohols in the Gas Phase." Thèse, Université d'Ottawa / University of Ottawa, 2014. http://hdl.handle.net/10393/30646.

Full text
Abstract:
Hydrocarbons are an abundant resource of carbon and hydrogen. For example, fossil can be used to produce useful organic compounds. However hydrocarbons seem to be inert. Thus, the activation of the C-H bond is a popular research area. Metals play the main role in most catalysts that convert hydrocarbons to starting materials in industry. The study of metals is important because the properties of the metal core greatly influences the reactivity of a catalyst.1 The study of the chemistry of metals in the gas phase provides valuable information about the properties of metals. This information ca
APA, Harvard, Vancouver, ISO, and other styles

Book chapters on the topic "Bond dissociation enthalpy"

1

Atkins, Peter, Julio de Paula, and David Smith. "Chemical change." In Elements of Physical Chemistry. Oxford University Press, 2016. http://dx.doi.org/10.1093/hesc/9780198727873.003.0011.

Full text
Abstract:
This chapter explores thermochemistry, one of the principal applications of thermodynamics to chemistry. It begins by looking at how the strengths of bond are expressed in terms of the bond dissociation enthalpy and their mean values over a series of related compounds. The chapter then considers the standard enthalpy of combustion, which is the change in standard enthalpy per mole of combustible substance. Meanwhile, the reaction enthalpy is the change in enthalpy that accompanies a chemical reaction. The standard reaction enthalpy (the ‘standard enthalpy of reaction’) is the value of the reac
APA, Harvard, Vancouver, ISO, and other styles
2

Elliott, Mark C. "Calculating Enthalpy of Reaction from Bond Dissociation Energies." In How to Succeed in Organic Chemistry. Oxford University Press, 2020. http://dx.doi.org/10.1093/hesc/9780198851295.003.0028.

Full text
Abstract:
Introduction If we know how strong each chemical bond in a molecule is, we can calculate the enthalpy change for a reaction. Here is a table of average bond dissociation energies, all in kJ mol<sup>−1</sup>. These are representative values for the...
APA, Harvard, Vancouver, ISO, and other styles
3

Oriakhi, Christopher O. "Thermochemistry." In Chemistry in Quantitative Language. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780198867784.003.0020.

Full text
Abstract:
Thermochemistry explores the basic principles of energy changes in chemical reactions. Calorimetry is described as a tool to measure the quantity of heat involved in a chemical or physical change. Quantitative overviews of enthalpy and the stoichiometry of thermochemical equations are provided, including the concepts of endothermic and exothermic reactions. Standard conditions are defined to allow comparison of enthalpies of reactions and determine how the enthalpy change for any reaction can be obtained. Hess"s Law, which allows the enthalpy change of any reaction to be calculated, is discuss
APA, Harvard, Vancouver, ISO, and other styles
4

Atkins, Peter, George Ratcliffe, Mark Wormald, and Julio de Paula. "Fundamental processes." In Physical Chemistry for the Life Sciences. Oxford University Press, 2023. http://dx.doi.org/10.1093/hesc/9780198830108.003.0005.

Full text
Abstract:
This chapter covers a widely used approach in thermodynamics — breaking down the process of interest into a series of simpler steps. The enthalpy change associated with the overall process is then equal to the sum of the changes for the individual steps. Commonly occurring steps include phase transitions, ionization and electron gain, and bond dissociation and formation. Phase transitions include freezing, melting, vaporizing, and their analogues in membranes. Ionization is the process of losing one or more electrons and electron gain is the opposite. Bond dissociation and bond formation are f
APA, Harvard, Vancouver, ISO, and other styles
5

Martinho Simões, José A., and Manuel Minas da Piedade. "Bond Energies." In Molecular Energetics. Oxford University Press, 2008. http://dx.doi.org/10.1093/oso/9780195133196.003.0008.

Full text
Abstract:
Although standard enthalpies of formation provide information about the net stability of molecules and their transformations, they do not always indicate stability of individual bonds. This analysis normally involves parameters, loosely called “bond energies,” that reflect the amount of energy required to cleave chemical bonds. Bond energies are essential for understanding the nature of chemical bonds. They can be used to assess the results from quantum chemistry calculations (or from other, less sophisticated theoretical models) and thus support or oppose the descriptions of those bonds. More
APA, Harvard, Vancouver, ISO, and other styles
6

Elliott, Mark C. "Calculating Enthalpy of Reaction from Bond Dissociation Energy." In How to Succeed in Organic Chemistry. Oxford University Press, 2020. http://dx.doi.org/10.1093/hesc/9780198851295.003.0030.

Full text
Abstract:
The Purpose of The Exercise In my experience, it is pretty rare for an organic chemist to carry out one of these calculations. However, they will look at a reaction and intuitively know whether it is likely to be endothermic or exothermic... They can...
APA, Harvard, Vancouver, ISO, and other styles
7

Pottachola, Sumayya, Arifa Kaniyantavida, and Muraleedharan Karuvanthodiyil. "DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.98647.

Full text
Abstract:
A theoretical evaluation of the antioxidant activity of natural pigment delphinidin (1a) and derivatives 1b, 1c, 1d &amp; 1e was performed using the DFT-B3LYP/6–311 + G (d, p) level of theory. Three potential working mechanisms, hydrogen atom transfer (HAT), stepwise electron transfer proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET), have been investigated. The physiochemical parameters, including O–H bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE), have bee
APA, Harvard, Vancouver, ISO, and other styles
8

Housecraft, Catherine E. "Binary metal carbonyls: synthesis, structures and localized bonding schemes." In Metal-Metal Bonded Carbonyl Dimers and Clusters. Oxford University Press, 1996. http://dx.doi.org/10.1093/hesc/9780198558590.003.0002.

Full text
Abstract:
This chapter analyzes the low oxidation state transition metal associated with π-acceptor ligands. This tends to obey the 18-electron rule. The chapter illustrates an example of a dimer in which the metal-metal interaction is supported by bridging carbonyl ligands. It also mentions Raman spectroscopy. This is used as a means of probing for direct metal-metal bonding in dimetallic species. The chapter considers the strength of M-M bonds in the bulk state, which can be estimated from standard enthalpies of atomization as the structures of transitions metals vary. It talks about the partitioning
APA, Harvard, Vancouver, ISO, and other styles
9

Martinho Simões, José A., and Manuel Minas da Piedade. "Electrochemical Measurements." In Molecular Energetics. Oxford University Press, 2008. http://dx.doi.org/10.1093/oso/9780195133196.003.0020.

Full text
Abstract:
Electrochemical measurements have been playing an increasingly important role in the thermodynamic study of reactions in solution, not only because they provide data that are difficult (or even impossible) to obtain by other methods but also because these data can often be compared with the values determined for the analogous gas-phase reactions, thus yielding information on solvation energetics. Figure 16.1 was adapted from a scheme proposed by Griller et al. It summarizes the thermochemical information on the R–X bond that can be probed by electrochemical methods. The vertical arrows represe
APA, Harvard, Vancouver, ISO, and other styles
10

"7 Enthalpy and Bond Dissociation Energy Values for Multifluorinated Ethanol and Its Radicals Using Gaussian M-062x/6-31+g (d,p) Method at Standard Conditions." In Industrial Pharmaceutical Chemistry. De Gruyter, 2023. http://dx.doi.org/10.1515/9783111316864-007.

Full text
APA, Harvard, Vancouver, ISO, and other styles
You might also be interested in the extended bibliographies on the topic 'Bond dissociation enthalpy' for particular source types:
Journal articles
We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!

To the bibliography