TY - JOUR
T1 - Study of interactions of various ionic species with solvents toward the design of receptors
AU - Singh, N. Jiten
AU - Olleta, Adriana C.
AU - Kumar, Anupriya
AU - Park, Mina
AU - Yi, Hai Bo
AU - Bandyopadhyay, Indrajit
AU - Lee, Han Myoung
AU - Tarakeshwar, P.
AU - Kim, Kwang S.
PY - 2006/3
Y1 - 2006/3
N2 - In earlier studies, the interactions of isolated ionic species with various solvents were investigated using ab initio calculations. The ionic species investigated included cations (proton, hydronium, ammonium, and metal cations) and anions (single electron, hydroxide, and halide anions). However in the present study, we investigate the interactions of these ionic species with the solvent in the presence of other competing ionic species. We also elaborate on how the information obtained from these extensive studies have been employed in designing and synthesizing various kinds of novel ionophores and receptors.
AB - In earlier studies, the interactions of isolated ionic species with various solvents were investigated using ab initio calculations. The ionic species investigated included cations (proton, hydronium, ammonium, and metal cations) and anions (single electron, hydroxide, and halide anions). However in the present study, we investigate the interactions of these ionic species with the solvent in the presence of other competing ionic species. We also elaborate on how the information obtained from these extensive studies have been employed in designing and synthesizing various kinds of novel ionophores and receptors.
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U2 - 10.1007/s00214-005-0057-1
DO - 10.1007/s00214-005-0057-1
M3 - Article
AN - SCOPUS:33644802622
SN - 1432-881X
VL - 115
SP - 127
EP - 135
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 2-3
ER -