Deuterium isotope effect on the atomic orbital alignment dependence in the reaction of the oriented Ar (3P2) with CH3CN (CD3CN)
Related Experiment Video
Updated: Jul 16, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Takashi Matsumura1, Hiroshi Ohoyama, Daisuke Watanabe
1Department of Chemistry, Graduate School of Science, Osaka University Toyonaka, Osaka 560-0043, Japan.
Abstract:
Atomic orbital alignment effect was observed for the CN (B2Sigma+) formation in the reaction of oriented Ar (3P2) with CH3CN (CD3CN). The relative cross-sections for each magnetic MJ' substrate in collision frame sigmaH|MJ'| for CH3CN and sigmaD|MJ'| for CD3CN, were determined to be sigmaH0:sigmaH|1|:sigmaH|2|:sigmaD0:sigmaD|1|:sigmaD|2| = 1.00:0.81:0.84:2.01:1.92:1.87. A significant atomic orbital alignment effect was observed. In addition, a notable deuterium isotope effect was observed on both the cross-section and the atomic orbital alignment effect.
Related Concept Videos
¹H NMR of Labile Protons: Deuterium (²H) Substitution
π Electron Effects on Chemical Shift: Overview
π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons
In chiral compounds such as 2-butanol, replacing the methylene hydrogens at C3 produces a pair of...
π Molecular Orbitals of the Allyl Cation and Anion
Molecular Orbital Theory II

