THE VALUES OF ΔfHo298.15 AND So298.15 OF THE RADICALS, FORMED BY THE ABSTRACTION OF H ATOM FROM THE p-BENZYLPHENOL AND DIMETHYL PHTHALATE

Dimethyl Phthalate ◽

Chain Oxidation ◽

Stable Radicals

In the present work, the standard thermochemical properties of the most thermochemically stable radicals (p-Benzylenephenol and 1-Methyl-2-methylene phthalate), formed by abstraction of the hydrogen atom from the p-Benzylphenol and Dimethyl phthalate are determined using the results of B3LYP/6-311++G(d,p), M06-2X/6-311++G(d,p) and RO/CBS-4M calculations. The consistent values of the standard enthalpies of formation of these structures are determined using the corrected thermochemistry of the homodesmotic and atomization reactions. The values of the standard entropies of these compounds and the temperature dependencies of their thermochemical properties are also calculated in the present work. It is found that the H-transfer reaction of HO2 with p-Benzylenephenol is thermochemically favorable and can lead to the chain oxidation of p-Benzylenephenol at relatively low temperatures.

Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea

Journal of Chemical & Engineering Data ◽

10.1021/je050230z ◽

2006 ◽

Vol 51 (1) ◽

pp. 79-87 ◽

Cited By ~ 39

Author(s):

Vladimir N. Emel'yanenko ◽

Gennady J. Kabo ◽

Sergey P. Verevkin

Keyword(s):

Enthalpies Of Formation ◽

Alkyl Derivatives ◽

Derivatives Of ◽

Enthalpies Of Sublimation

Structural effects on the thermochemical properties of organic compounds III. Enthalpies of combustion, vapour pressures and enthalpies of sublimation, and standard enthalpies of formation in the gaseous phase, of adamantane-1-carboxylic acid methyl ester and of adamantane-1-carbonitrile

The Journal of Chemical Thermodynamics ◽

10.1016/s0021-9614(05)80270-8 ◽

1992 ◽

Vol 24 (12) ◽

pp. 1299-1304 ◽

Cited By ~ 11

Author(s):

J.-L.M. Abboud ◽

P. Jiménez ◽

M.V. Roux ◽

C. Turrión ◽

C. López-Mardomingo

Keyword(s):

Carboxylic Acid ◽

Methyl Ester ◽

Gaseous Phase ◽

Acid Methyl Ester ◽

Enthalpies Of Formation ◽

Structural Effects ◽

Acid Methyl ◽

Enthalpies Of Sublimation

Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols

Journal of Chemical & Engineering Data ◽

10.1021/je049561m ◽

2005 ◽

Vol 50 (4) ◽

pp. 1114-1124 ◽

Cited By ~ 38

Author(s):

Gennady N. Roganov ◽

Pavel N. Pisarev ◽

Vladimir N. Emel'yanenko ◽

Sergey P. Verevkin

Keyword(s):

Aliphatic Alcohols ◽

Enthalpies Of Formation ◽

Standard Enthalpies Of Formation

Structural effects on the thermochemical properties of carbonyl compounds II. enthalpies of combustion, vapour pressures and enthalpies of sublimation, and standard enthalpies of formation in the gaseous phase, of 1-adamantyl methyl ketone and of 1,1′-diadamantyl ketone

The Journal of Chemical Thermodynamics ◽

10.1016/s0021-9614(05)80050-3 ◽

1992 ◽

Vol 24 (2) ◽

pp. 217-223 ◽

Cited By ~ 11

Author(s):

J.-L.M. Abboud ◽

P. Jiménez ◽

M.V. Roux ◽

C. Turrión ◽

C. López-Mardomingo ◽

...

Keyword(s):

Gaseous Phase ◽

Carbonyl Compounds ◽

Methyl Ketone ◽

Enthalpies Of Formation ◽

Structural Effects ◽

Enthalpies Of Sublimation

Standard enthalpies of formation of some refractory borides of 4d and 5d elements from high-temperature direct synthesis calorimetry

Journal de Chimie Physique ◽

10.1051/jcp/1993900349 ◽

1993 ◽

Vol 90 ◽

pp. 349-354 ◽

Cited By ~ 27

Author(s):

SV Meschel ◽

OJ Kleppa

Keyword(s):

High Temperature ◽

Direct Synthesis ◽

Enthalpies Of Formation ◽

Standard Enthalpies Of Formation

Sulfamides Direct Radical-Mediated Chlorination of Aliphatic C–H Bonds

10.26434/chemrxiv.8120654 ◽

2019 ◽

Author(s):

Melanie Short ◽

Mina Shehata ◽

Matthew Sanders ◽

Jennifer Roizen

Keyword(s):

Hydrogen Atom ◽

Transfer Reaction ◽

Hydrogen Atom Transfer ◽

Chain Propagation ◽

Propagation Mechanism ◽

Atom Transfer ◽

Radical Chain ◽

Radical Intermediates ◽

Transfer Processes ◽

Unusual Position

Sulfamides guide intermolecular chlorine transfer to gamma-C(sp<sup>3</sup>) centers. This unusual position-selectivity arises because accessed sulfamidyl radical intermediates engage in otherwise rare 1,6-hydrogen-atom transfer processes. The disclosed chlorine-transfer reaction relies on a light-initiated radical chain-propagation mechanism to oxidize C(sp<sup>3</sup>)-H bonds.