Neon matrix infrared spectrum of WH(6): a distorted trigonal prism structure

Xuefeng Wang; Lester Andrews

doi:10.1021/ja020216w

Neon matrix infrared spectrum of WH(6): a distorted trigonal prism structure

J Am Chem Soc. 2002 May 22;124(20):5636-7. doi: 10.1021/ja020216w.

Authors

Xuefeng Wang¹, Lester Andrews

Affiliation

¹ Department of Chemistry, University of Virginia, P.O. Box 400319, Charlottesville, Virginia 22904-4319, USA.

PMID: 12010026
DOI: 10.1021/ja020216w

Abstract

Reactions of laser-ablated W atoms and H(2) molecules during condensation in excess neon give the WH, WH(2), WH(3), WH(4), and WH(6) hydride products. WH(6) absorptions increase on annealing to allow diffusion and further reaction of H(2) and decrease on photolysis such that six infrared bands can be grouped and assigned to WH(6). Excellent agreement between four observed neon matrix and four DFT calculated W-H stretching modes (two a(1) and two e) and bending and deformation modes (a(1) and e) confirms the present neon matrix preparation of WH(6) and the previous theoretical predictions of a distorted trigonal prism structure which is far from octahedral.