scholarly journals Theoretical Study of O-CH3 Bond Dissociation Enthalpy in Anisole Systems

ACS Omega ◽  
2021 ◽  
Author(s):  
Rui Li ◽  
Tianshu Du ◽  
Jingxing Liu ◽  
Adelia J. A. Aquino ◽  
Jianyu Zhang
Keyword(s):  
Theoretical Study ◽  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy

Theoretical study of ferulic acid dimer derivatives: bond dissociation enthalpy, spin density, and HOMO-LUMO analysis

2018 ◽  
Vol 29 (5) ◽  
pp. 1265-1272 ◽  
Author(s):  
Luis Hernández-García ◽  
Jacinto Sandoval-Lira ◽  
Sharon Rosete-Luna ◽  
Guillermo Niño-Medina ◽  
Mario Sanchez
Keyword(s):  
Ferulic Acid ◽  
Spin Density ◽  
Theoretical Study ◽  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy ◽  
Homo Lumo

Sublimation study of triphenyl boron and the bond-dissociation enthalpy of BC6H5

1984 ◽  
Vol 16 (8) ◽  
pp. 703-709 ◽  
Author(s):  
Steven W. Govorchin ◽  
Adli S. Kana'an ◽  
Joseph M. Kanamueller
Keyword(s):  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy

Enthalpy of Formation of Anisole: Implications for the Controversy on the O–H Bond Dissociation Enthalpy in Phenol

2014 ◽  
Vol 118 (46) ◽  
pp. 11026-11032 ◽  
Author(s):  
Ricardo G. Simões ◽  
Filipe Agapito ◽  
Hermínio P. Diogo ◽  
Manuel E. Minas da Piedade
Keyword(s):  
Enthalpy Of Formation ◽  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy

Thermochemical parameters for organic radicals and radical ions. Part 3. The relationship between bond dissociation enthalpy and radical stability in alkyl systems

1984 ◽  
Vol 62 (9) ◽  
pp. 1850-1859 ◽  
Author(s):  
A. Martin de P. Nicholas ◽  
Donald R. Arnold
Keyword(s):  
Closed Shell ◽  
Bond Dissociation Enthalpy ◽  
Methyl Radical ◽  
Bond Dissociation ◽  
Secondary Bonds ◽  
Dissociation Enthalpy ◽  
Relative Stabilization ◽  
Stabilization Energies ◽  
Thermochemical Parameters ◽  
The Relationship

The relationship between radical stability and bond dissociation enthalpy (BDH) is reexamined. It is shown that relative stabilization energies of radicals are not equal to relative BDH values. Net stabilization energies of radicals, SE0[R•, RX] are defined relative to the R components of closed shell species RX (R(RX)). These components are chosen such that they contain the same (or, approximately the same) net charge as that of the radical (R•). The following results, relative to R = C2H5, were obtained: R•, SE0[R•, RX](kJ mol−1) for X = R (i.e., the dimer RR), CH3, and H; CH3•, 23, 32, 37; n-C3H7•, −2, −2, −3; i-C3H7•, −9, −14, −19; t-C4H9•, −25, −32, −38. These results show that the methyl radical is more destabilized and the n-propyl-, i-propyl-, and tert-butyl radicals are more stabilized than is predicted from the corresponding relative BDH (R—X) values. The intrinsic C—H bond strengths of chosen alkanes are considered. Relative to the C—H bond in ethane, the bond in methane is found to be weaker by 8.12 kJ mol−1 and the primary and secondary bonds in propane and the tertiary bond in methyl propane are stronger by 2.56, 7.98, and 17.12 kJ mol−1 respectively.

scholarly journals Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals

2017 ◽  
Vol 2017 ◽  
pp. 1-5
Author(s):  
Maximiliano Martínez-Cifuentes ◽  
Boris Weiss-López ◽  
Ramiro Araya-Maturana
Keyword(s):  
Free Radicals ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Theoretical Study ◽  
Computational Study ◽  
Bond Dissociation Enthalpy ◽  
Radical Species ◽  
Anticancer Compounds ◽  
Dissociation Enthalpy ◽  
Polarizable Continuum

The mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. This study analyzes the reactivity of the neutral molecules and their free radicals, in gas phase and with water solvation, incorporated by the polarizable continuum medium (PCM) approach. Electrophilic reactivities were evaluated using Fukui (f+) and Parr (P+) functions. The stabilities of radical species formed by the abstraction of a hydrogen atom from the O-H bond were evaluated by bond dissociation enthalpy (BDE) and spin density (SD) calculations. This study has potential implications for the design of chromone analogues as anticancer compounds.

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