Theoretical analysis of kinetic isotope effects in radical reactions. Deuterium isotope effects in inter- and intramolecular additions. Dependence on temperature

Journal Article · Thu Mar 13 04:00:00 EST 1986 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100278a039· OSTI ID:6037535

Igual, J; Poblet, J M

A MINDO/3 theoretical study within the framework of the transition-state theory has been realized on the secondary and primary kinetic isotope effect (KIE) in different radical reactions. The dependence on temperature has been analyzed by partitioning the total isotope effect into its rotational, translational, vibrational excitation, and zero-point contributions. A comparison of KIE between the inter- and intramolecular additions has been performed and the role of the new vibrations is discussed. 30 references, 6 figures, 2 tables.

• Research Organization: Universitat de Barcelona, Tarragona, Spain
• OSTI ID: 6037535
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 90:6; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400202* -- Isotope Effects
Isotope Exchange
& Isotope Separation
CHEMICAL REACTIONS
DATA
DEUTERIUM COMPOUNDS
ENERGY LEVELS
EXCITED STATES
HYDROGEN COMPOUNDS
INFORMATION
ISOTOPE EFFECTS
NORMAL-MODE ANALYSIS
NUMERICAL DATA
RADICALS
ROTATIONAL STATES
TEMPERATURE DEPENDENCE
THEORETICAL DATA
VIBRATIONAL STATES