Infrared Spectra of Novel NgBeSO2 Complexes (Ng = Ne, Ar, Kr, Xe) in Low Temperature Matrixes

Wenjie Yu; Xing Liu; Bing Xu; Xiaopeng Xing; Xuefeng Wang

doi:10.1021/acs.jpca.6b08799

Infrared Spectra of Novel NgBeSO₂ Complexes (Ng = Ne, Ar, Kr, Xe) in Low Temperature Matrixes

J Phys Chem A. 2016 Nov 3;120(43):8590-8598. doi: 10.1021/acs.jpca.6b08799. Epub 2016 Oct 21.

Authors

Wenjie Yu¹, Xing Liu¹, Bing Xu¹, Xiaopeng Xing¹, Xuefeng Wang¹

Affiliation

¹ School of Chemical Science and Engineering and Shanghai Key Lab of Chemical Assessment and Sustainability, Tongji University , Shanghai 200092, P. R. China.

PMID: 27723974
DOI: 10.1021/acs.jpca.6b08799

Abstract

The novel noble-gas complexes NgBeSO₂ (Ng = Ne, Ar, Kr, Xe) have been prepared in the laser-evaporated beryllium atom reactions with SO₂ in low-temperature matrixes. Doped with heavier noble gas, the guest (Ar, Kr, Xe) atom can substitute neon to form more stable complex. Infrared spectroscopy and theoretical calculations are used to confirm the band assignment. The dissociation energies are calculated at 0.9, 4.0, 4.7, and 6.0 kcal/mol for NeBeSO₂, ArBeSO₂, KrBeSO₂, and XeBeSO₂, respectively, at the CCSD(T) level. Quantum chemical calculations demonstrate that the Ng-Be bonds in NgBeSO₂ could be formed by the combination of electron-donation and ion-induced dipole interactions. The Wiberg bond index (WBI) values of Ng-Be bonds and LOL (localized orbital locator) profile indicate that the Ng-Be bond exhibits a gradual increase in covalent character along Ne to Xe.