Thermochemical Properties, Rotation Barriers, Bond Energies, and Group Additivity for Vinyl, Phenyl, Ethynyl, and Allyl Peroxides

Nadia Sebbar; Joseph W. Bozzelli; Henning Bockhorn

doi:10.1021/jp031067m

Thermochemical Properties, Rotation Barriers, Bond Energies, and Group Additivity for Vinyl, Phenyl, Ethynyl, and Allyl Peroxides

The Journal of Physical Chemistry A ◽

10.1021/jp031067m ◽

2004 ◽

Vol 108 (40) ◽

pp. 8353-8366 ◽

Cited By ~ 41

Author(s):

Nadia Sebbar ◽

Joseph W. Bozzelli ◽

Henning Bockhorn

Keyword(s):

Group Additivity ◽

Thermochemical Properties ◽

Bond Energies

Download Full-text

Estimation of Gas-Phase Thermokinetic Parameters. Volume I. A Fortran Program for Computing the Thermochemical Properties of Complex Gas Molecules by the Method of Group Additivity. Book 2 - Appendixes

10.21236/ad0762614 ◽

1973 ◽

Author(s):

Maria Ramos Martinez

Keyword(s):

Gas Phase ◽

Fortran Program ◽

Thermokinetic Parameters ◽

Group Additivity ◽

Thermochemical Properties ◽

Gas Molecules

Download Full-text

Group additivity parameters for the estimation of thermochemical properties of gaseous and liquid nitriles

The Journal of Physical Chemistry ◽

10.1021/j100393a006 ◽

1982 ◽

Vol 86 (4) ◽

pp. 443-447 ◽

Cited By ~ 10

Author(s):

James Y. Chu ◽

Tam T. Nguyen ◽

Keith D. King

Keyword(s):

Group Additivity ◽

Thermochemical Properties

Download Full-text

Bond Energies and Thermochemical Properties of Ring-Opened Diradicals and Carbenes of exo-Tricyclo[5.2.1.02,6]decane

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b05564 ◽

2015 ◽

Vol 119 (38) ◽

pp. 9857-9878 ◽

Cited By ~ 7

Author(s):

Jason M. Hudzik ◽

Álvaro Castillo ◽

Joseph W. Bozzelli

Keyword(s):

Thermochemical Properties ◽

Bond Energies

Download Full-text

Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111)

Industrial & Engineering Chemistry Research ◽

10.1021/ie502049a ◽

2014 ◽

Vol 53 (30) ◽

pp. 11929-11938 ◽

Cited By ~ 16

Author(s):

Vassili Vorotnikov ◽

Shengguang Wang ◽

Dionisios G. Vlachos

Keyword(s):

Group Additivity ◽

Thermochemical Properties ◽

Furanic Compounds

Download Full-text

ChemInform Abstract: GROUP ADDITIVITY PARAMETERS FOR THE ESTIMATION OF THERMOCHEMICAL PROPERTIES OF GASEOUS AND LIQUID NITRILES

Chemischer Informationsdienst ◽

10.1002/chin.198223088 ◽

1982 ◽

Vol 13 (23) ◽

Author(s):

J. Y. CHU ◽

T. T. NGUYEN ◽

K. D. KING

Keyword(s):

Group Additivity ◽

Thermochemical Properties ◽

Abstract Group

Download Full-text

Thermochemical properties of some f-electron element β-diketonates, and metal-oxygen bond energies. lanthanum(III)β-diketonates

Journal of Thermal Analysis and Calorimetry ◽

10.1007/bf02138619 ◽

1988 ◽

Vol 33 (3) ◽

pp. 977-982 ◽

Cited By ~ 4

Author(s):

E. Giera ◽

W. Kqkołowicz

Keyword(s):

Thermochemical Properties ◽

Bond Energies ◽

Oxygen Bond

Download Full-text

Structures, thermochemical properties (enthalpy, entropy and heat capacity), rotation barriers, and peroxide bond energies of vinyl, allyl, ethynyl and phenyl hydroperoxidesElectronic supplementary information (ESI) available. Structures, geometry parameters, thermochemical properties, rotation barriers and peroxide bond energies of vinyl, allyl, ethynyl and phenyl hydroperoxides. See http://www.rsc.org/suppdata/cp/b1/b111303h/Presented at the Bunsen Discussion on Formation and Degradation of Hydrocarbons in High-Temperature Reactions, Bad Herrenalb, Germany, 7–11 October, 2001.

Physical Chemistry Chemical Physics ◽

10.1039/b111303h ◽

2002 ◽

Vol 4 (15) ◽

pp. 3691-3703 ◽

Cited By ~ 42

Author(s):

Nadia Sebbar ◽

Henning Bockhorn ◽

Joseph W. Bozzelli

Keyword(s):

Heat Capacity ◽

High Temperature ◽

Supplementary Information ◽

Thermochemical Properties ◽

Bond Energies ◽

High Temperature Reactions ◽

Peroxide Bond

Download Full-text

Combined Molecular Orbital and Group Additivity Approach for Modeling Thermochemical Properties: Application to Hydrazides

Journal of Chemical Information and Modeling ◽

10.1021/ci00019a029 ◽

1994 ◽

Vol 34 (3) ◽

pp. 671-675 ◽

Cited By ~ 2

Author(s):

Charles H. Reynolds

Keyword(s):

Molecular Orbital ◽

Group Additivity ◽

Thermochemical Properties

Download Full-text

Python Group Additivity (pGrAdd) Software for Estimating Species Thermochemical Properties

Computer Physics Communications ◽

10.1016/j.cpc.2021.108277 ◽

2022 ◽

pp. 108277

Author(s):

Gerhard R. Wittreich ◽

Dionisios G. Vlachos

Keyword(s):

Group Additivity ◽

Thermochemical Properties

Download Full-text

Computational study on structures, thermochemical properties, and bond energies of disulfide oxygen (S-S-O)-bridged CH3 SSOH and CH3 SS(=O)H and radicals

Journal of Physical Organic Chemistry ◽

10.1002/poc.1942 ◽

2011 ◽

Vol 25 (6) ◽

pp. 475-485 ◽

Cited By ~ 7

Author(s):

Shyamala Pillai ◽

Joseph W. Bozzelli

Keyword(s):

Computational Study ◽

Thermochemical Properties ◽

Bond Energies

Download Full-text