TY - JOUR
T1 - Theoretical prediction of chemically bound compounds made of argon and hydrocarbons
AU - Sheng, Li
AU - Cohen, Arik
AU - Gerber, R. Benny
PY - 2006/6/7
Y1 - 2006/6/7
N2 - Equilibrium structures, vibrational properties, and stabilities of organo-argon compounds, HArC4H and HArC6H, are studied at the MP2=full/6-311++G(2d,2p) level of theory. Ab initio calculations show that the two molecules are metastable, but protected against the Ar + HY (Y = C4H or C6H) dissociation by high barriers, and these species are energetically stable with respect to the three separate fragments (H + Ar +Y). The implied kinetic stability of HArC4H and HArC6H molecules suggests that these species should very likely be candidates for experimental observation. The results may open possibilities of organic chemistry of light noble gas elements.
AB - Equilibrium structures, vibrational properties, and stabilities of organo-argon compounds, HArC4H and HArC6H, are studied at the MP2=full/6-311++G(2d,2p) level of theory. Ab initio calculations show that the two molecules are metastable, but protected against the Ar + HY (Y = C4H or C6H) dissociation by high barriers, and these species are energetically stable with respect to the three separate fragments (H + Ar +Y). The implied kinetic stability of HArC4H and HArC6H molecules suggests that these species should very likely be candidates for experimental observation. The results may open possibilities of organic chemistry of light noble gas elements.
UR - http://www.scopus.com/inward/record.url?scp=33744910079&partnerID=8YFLogxK
U2 - 10.1021/ja0613355
DO - 10.1021/ja0613355
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AN - SCOPUS:33744910079
SN - 0002-7863
VL - 128
SP - 7156
EP - 7157
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 22
ER -