IUPAC critical evaluation of thermochemical properties of selected radicals. Part I

Branko Ruscic, James E. Boggs, Alexander Burcat, A. Császár, Jean Demaison, Rudolf Janoschek, Jan M L Martin, Melita L. Morton, Michel J. Rossi, John F. Stanton, P. Szalay, Phillip R. Westmoreland, Friedhelm Zabel, T. Bérces

Research output: Contribution to journalArticle

267 Citations (Scopus)

Abstract

This is the first part of a series of articles reporting critically evaluated thermochemical properties of selected free radicals. The present article contains datasheets for 11 radicals: CH, CH 2(triplet), CH 2(singlet), CH 3, CH 2OH, CH 3O, CH 3CO, C 2H 5O, C 6H 5CH 2, OH, and NH 2. The thermochemical properties discussed are the enthalpy of formation, as well as the heat capacity, integrated heat capacity, and entropy of the radicals. One distinguishing feature of the present evaluation is the systematic utilization of available kinetic, spectroscopic and ion thermochemical data as well as high-level theoretical results.

Original languageEnglish
Pages (from-to)573-588
Number of pages16
JournalJournal of Physical and Chemical Reference Data
Volume34
Issue number2
DOIs
Publication statusPublished - 2005

Fingerprint

thermochemical properties
Specific heat
methylidyne
evaluation
Free Radicals
Enthalpy
Entropy
Ions
Kinetics
specific heat
free radicals
enthalpy
entropy
kinetics

Keywords

  • Critical evaluation
  • Enthalpy of formation
  • Free radicals
  • Thermochemical properties

ASJC Scopus subject areas

  • Chemistry(all)
  • Physical and Theoretical Chemistry

Cite this

IUPAC critical evaluation of thermochemical properties of selected radicals. Part I. / Ruscic, Branko; Boggs, James E.; Burcat, Alexander; Császár, A.; Demaison, Jean; Janoschek, Rudolf; Martin, Jan M L; Morton, Melita L.; Rossi, Michel J.; Stanton, John F.; Szalay, P.; Westmoreland, Phillip R.; Zabel, Friedhelm; Bérces, T.

In: Journal of Physical and Chemical Reference Data, Vol. 34, No. 2, 2005, p. 573-588.

Research output: Contribution to journalArticle

Ruscic, B, Boggs, JE, Burcat, A, Császár, A, Demaison, J, Janoschek, R, Martin, JML, Morton, ML, Rossi, MJ, Stanton, JF, Szalay, P, Westmoreland, PR, Zabel, F & Bérces, T 2005, 'IUPAC critical evaluation of thermochemical properties of selected radicals. Part I', Journal of Physical and Chemical Reference Data, vol. 34, no. 2, pp. 573-588. https://doi.org/10.1063/1.1724828
Ruscic, Branko ; Boggs, James E. ; Burcat, Alexander ; Császár, A. ; Demaison, Jean ; Janoschek, Rudolf ; Martin, Jan M L ; Morton, Melita L. ; Rossi, Michel J. ; Stanton, John F. ; Szalay, P. ; Westmoreland, Phillip R. ; Zabel, Friedhelm ; Bérces, T. / IUPAC critical evaluation of thermochemical properties of selected radicals. Part I. In: Journal of Physical and Chemical Reference Data. 2005 ; Vol. 34, No. 2. pp. 573-588.
@article{4a196da7069046ab8bc18b7ea2f72d03,
title = "IUPAC critical evaluation of thermochemical properties of selected radicals. Part I",
abstract = "This is the first part of a series of articles reporting critically evaluated thermochemical properties of selected free radicals. The present article contains datasheets for 11 radicals: CH, CH 2(triplet), CH 2(singlet), CH 3, CH 2OH, CH 3O, CH 3CO, C 2H 5O, C 6H 5CH 2, OH, and NH 2. The thermochemical properties discussed are the enthalpy of formation, as well as the heat capacity, integrated heat capacity, and entropy of the radicals. One distinguishing feature of the present evaluation is the systematic utilization of available kinetic, spectroscopic and ion thermochemical data as well as high-level theoretical results.",
keywords = "Critical evaluation, Enthalpy of formation, Free radicals, Thermochemical properties",
author = "Branko Ruscic and Boggs, {James E.} and Alexander Burcat and A. Cs{\'a}sz{\'a}r and Jean Demaison and Rudolf Janoschek and Martin, {Jan M L} and Morton, {Melita L.} and Rossi, {Michel J.} and Stanton, {John F.} and P. Szalay and Westmoreland, {Phillip R.} and Friedhelm Zabel and T. B{\'e}rces",
year = "2005",
doi = "10.1063/1.1724828",
language = "English",
volume = "34",
pages = "573--588",
journal = "Journal of Physical and Chemical Reference Data",
issn = "0047-2689",
publisher = "American Institute of Physics Publising LLC",
number = "2",

}

TY - JOUR

T1 - IUPAC critical evaluation of thermochemical properties of selected radicals. Part I

AU - Ruscic, Branko

AU - Boggs, James E.

AU - Burcat, Alexander

AU - Császár, A.

AU - Demaison, Jean

AU - Janoschek, Rudolf

AU - Martin, Jan M L

AU - Morton, Melita L.

AU - Rossi, Michel J.

AU - Stanton, John F.

AU - Szalay, P.

AU - Westmoreland, Phillip R.

AU - Zabel, Friedhelm

AU - Bérces, T.

PY - 2005

Y1 - 2005

N2 - This is the first part of a series of articles reporting critically evaluated thermochemical properties of selected free radicals. The present article contains datasheets for 11 radicals: CH, CH 2(triplet), CH 2(singlet), CH 3, CH 2OH, CH 3O, CH 3CO, C 2H 5O, C 6H 5CH 2, OH, and NH 2. The thermochemical properties discussed are the enthalpy of formation, as well as the heat capacity, integrated heat capacity, and entropy of the radicals. One distinguishing feature of the present evaluation is the systematic utilization of available kinetic, spectroscopic and ion thermochemical data as well as high-level theoretical results.

AB - This is the first part of a series of articles reporting critically evaluated thermochemical properties of selected free radicals. The present article contains datasheets for 11 radicals: CH, CH 2(triplet), CH 2(singlet), CH 3, CH 2OH, CH 3O, CH 3CO, C 2H 5O, C 6H 5CH 2, OH, and NH 2. The thermochemical properties discussed are the enthalpy of formation, as well as the heat capacity, integrated heat capacity, and entropy of the radicals. One distinguishing feature of the present evaluation is the systematic utilization of available kinetic, spectroscopic and ion thermochemical data as well as high-level theoretical results.

KW - Critical evaluation

KW - Enthalpy of formation

KW - Free radicals

KW - Thermochemical properties

UR - http://www.scopus.com/inward/record.url?scp=33644506510&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33644506510&partnerID=8YFLogxK

U2 - 10.1063/1.1724828

DO - 10.1063/1.1724828

M3 - Article

AN - SCOPUS:33644506510

VL - 34

SP - 573

EP - 588

JO - Journal of Physical and Chemical Reference Data

JF - Journal of Physical and Chemical Reference Data

SN - 0047-2689

IS - 2

ER -