TY - JOUR
T1 - The theoretical calculation of basicities
T2 - an homologous amine series
AU - King, P.M.
AU - Reynolds, C.A.
AU - Richards, W.G.
PY - 1990/9
Y1 - 1990/9
N2 - The relative pKa values of methyl-substituted ammonia homologues have been calculated a priori using a combined ab initio/free energy perturbation approach. The dependence of the results on basis set and geometry employed is investigated, and a detailed comparison with simulation data from another source is made. In general it is found that while relative pK, values can be calculated with a fair degree of accuracy the reproduction of subtle trends, where hydration effects are of crucial importance, is a far greater problem.
AB - The relative pKa values of methyl-substituted ammonia homologues have been calculated a priori using a combined ab initio/free energy perturbation approach. The dependence of the results on basis set and geometry employed is investigated, and a detailed comparison with simulation data from another source is made. In general it is found that while relative pK, values can be calculated with a fair degree of accuracy the reproduction of subtle trends, where hydration effects are of crucial importance, is a far greater problem.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-2542431737&partnerID=MN8TOARS
U2 - 10.1016/0166-1280(90)80007-B
DO - 10.1016/0166-1280(90)80007-B
M3 - Article
SN - 0166-1280
VL - 208
SP - 205
EP - 221
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 3-4
ER -