TY - JOUR
T1 - Unusual hydrogen bonds in [AH3-H3O]+ radical cations (A = C, Si, Ge, Sn and Pb): Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H2AOH2]+-H2complexes
AU - Gil, Adrià
AU - Sodupe, Mariona
AU - Bertran, Joan
PY - 2004/9/1
Y1 - 2004/9/1
N2 - The hydrogen bond interaction in [AH 3-H 3O] +. radical cations for A = C, Si, Ge, Sn and Pb is studied at the CCSD(T)/6-311G++(3df,2pd)//MP2/6-31G++(d,p) level of theory. Two unusual hydrogen bond structures are found to be stable: the single-electron (SEHB) and the proton-hydride (PHHB) ones. The latter structures have been found to easily evolve to a [AH 2H 2O] +.-H 2 complex, from which H 2 can be eliminated. © 2004 Elsevier B.V. All rights reserved.
AB - The hydrogen bond interaction in [AH 3-H 3O] +. radical cations for A = C, Si, Ge, Sn and Pb is studied at the CCSD(T)/6-311G++(3df,2pd)//MP2/6-31G++(d,p) level of theory. Two unusual hydrogen bond structures are found to be stable: the single-electron (SEHB) and the proton-hydride (PHHB) ones. The latter structures have been found to easily evolve to a [AH 2H 2O] +.-H 2 complex, from which H 2 can be eliminated. © 2004 Elsevier B.V. All rights reserved.
U2 - 10.1016/j.cplett.2004.07.038
DO - 10.1016/j.cplett.2004.07.038
M3 - Article
VL - 395
SP - 27
EP - 32
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -