TY - JOUR
T1 - Predictions of novel Xe compounds with BN; xenon insertion into iminoborane and borazine
AU - Smith-Gicklhorn, Alice M.
AU - Frankowski, Marcin
AU - Bondybey, Vladimir E.
PY - 2005/1/10
Y1 - 2005/1/10
N2 - The recent observation of organic Xe compounds, in particular XeC 2 and HXeCCH, in rare gas matrices have stimulated us to search for the BN isoelectronic analogues of these compounds. Here we present quantum chemical calculations using density functional theory on XeBN (XeNB), as well as Xe insertion into iminoborane to form HXeBNH and into borazine forming HXeB3N3H5. In both cases, insertion into NH and BH bonds were considered and their relative stability compared. For iminoborane, doubly-inserted Xe was also treated and for borazine, both doubly and triply inserted.
AB - The recent observation of organic Xe compounds, in particular XeC 2 and HXeCCH, in rare gas matrices have stimulated us to search for the BN isoelectronic analogues of these compounds. Here we present quantum chemical calculations using density functional theory on XeBN (XeNB), as well as Xe insertion into iminoborane to form HXeBNH and into borazine forming HXeB3N3H5. In both cases, insertion into NH and BH bonds were considered and their relative stability compared. For iminoborane, doubly-inserted Xe was also treated and for borazine, both doubly and triply inserted.
UR - https://www.scopus.com/pages/publications/27844575710
U2 - 10.1080/00268970412331284217
DO - 10.1080/00268970412331284217
M3 - Article
AN - SCOPUS:27844575710
SN - 0026-8976
VL - 103
SP - 11
EP - 16
JO - Molecular Physics
JF - Molecular Physics
IS - 1
ER -