Intramolecular hydrogen bonding in 2-chloroethanol and 2-bromoethanol and anisotropic interactions with He*(23S) metastable atoms: Two-dimensional penning ionization electron spectroscopy combined with quantum chemistry calculations

Shan Xi Tian, Naoki Kishimoto, Koichi Ohno

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Five stable isomers of 2-chloroethanol and 2-bromoethanol have been found by the density functional theory with the hybrid density-functional B3LYP and the second-order Møller-Plesset perturbation method using 6-31++G(d,p) and 6-311++G(2d,2p) basis sets. Intramolecular hydrogen bonding plays an important role in the most stable isomers. Assignments, especially for the low ionization potential bands, in the He*(23S) Penning ionization electron spectra and He I ultraviolet photoelectron spectra were made on the basis of the characteristics of molecular orbitals, collision energy dependence of partial Penning ionization cross sections (CEDPICS), and the related calculations. The intramolecular hydrogen bonding (C-Cl⋯H-O and C-Br⋯HO) leads to the significant steric shielding effects, which further results in distinctly different slopes of CEDPICS for the low ionization potential bands.

Original languageEnglish
Pages (from-to)53-62
Number of pages10
JournalJournal of Physical Chemistry A
Volume107
Issue number1
DOIs
Publication statusPublished - 2003 Jan 9

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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