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Titolo:
HYDROGEN-ATOM BOND INCREMENTS FOR CALCULATION OF THERMODYNAMIC PROPERTIES OF HYDROCARBON RADICAL SPECIES
Autore:
LAY TH; BOZZELLI JW; DEAN AM; RITTER ER;
Indirizzi:
NEW JERSEY INST TECHNOL,DEPT CHEM ENGN CHEM & ENVIRONM SCI NEWARK NJ 07102 NEW JERSEY INST TECHNOL,DEPT CHEM ENGN CHEM & ENVIRONM SCI NEWARK NJ 07102
Titolo Testata:
Journal of physical chemistry
fascicolo: 39, volume: 99, anno: 1995,
pagine: 14514 - 14527
SICI:
0022-3654(1995)99:39<14514:HBIFCO>2.0.ZU;2-W
Fonte:
ISI
Lingua:
ENG
Soggetto:
VIBRATIONAL FREQUENCIES; SEMIEMPIRICAL METHODS; ABINITIO; ETHYL; THERMOCHEMISTRY; OPTIMIZATION; INTENSITIES; PARAMETERS; PYROLYSIS; MECHANISM;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
49
Recensione:
Indirizzi per estratti:
Citazione:
T.H. Lay et al., "HYDROGEN-ATOM BOND INCREMENTS FOR CALCULATION OF THERMODYNAMIC PROPERTIES OF HYDROCARBON RADICAL SPECIES", Journal of physical chemistry, 99(39), 1995, pp. 14514-14527

Abstract

Hydrogen atom bond increments (HBI) are defined and a data base is derived for accurately estimating Delta H-f298(o), S-298(o), and C-p(T) (300 less than or equal to T/K less than or equal to 1500) on generic classes of hydrocarbon (HC) radical species relevant to combustion andatmospheric chemistry, using these thermodynamic property increments. The HBI group technique is based on known thermodynamic properties ofthe parent molecule and calculated changes that occur upon formation of a radical via loss of a H atom. The HBI approach incorporates (i) evaluated literature bond energies, (ii) calculated entropy and heat capacity increments resulting from loss and/or change in vibrational frequencies including frequencies corresponding to inversion of the radical center, (iii) increments from changes in barriers to internal rotation, and (iv) spin degeneracy. Twenty five HBI groups corresponding toalkyl (primary, secondary, and tertiary), vinyl, allenic, allylic, benzyl, acetylenic, and other conjugated hydrocarbon radicals are defined, and their group values are calculated. The HBI soups, when coupled with thermodynamic properties of the appropriate ''parent'' molecule, yield accurate thermodynamic properties for the respective radicals.

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Documento generato il 18/09/20 alle ore 20:07:50