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Table 1 The optimized atomic fragmental volume ( V j ), maximum atomic occupancy ( O i max ), and atomic solvation parameters ( S i ) in the solvation model without self-solvation effects

From: New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

Atom type Description V j 3) O i max3) S i (kcal/molÅ3)
C.3 sp3 carbon 8.276 322.8 1.619
C.2 sp2 carbon 8.571 328.9 −0.730
C.1 sp carbon 10.952 335.5 −1.958
C.ar aromatic carbon 8.968 352.4 −0.036
N.3 sp3 nitrogen 6.984 326.4 −0.938
N.2 sp2 nitrogen 8.344 328.7 −3.952
N.1 sp nitrogen 8.622 364.3 −4.857
N.am amidic nitrogen 8.462 357.8 −8.439
N.ar aromatic nitrogen 8.133 338.3 −2.707
N.pl3 trigonal planar nitrogen 8.175 331.8 −6.063
O.3 sp3 oxygen 6.851 368.5 −5.429
O.2 sp2 oxygen 7.381 344.3 −4.968
S.3 sp3 sulfur 16.856 340.6 −0.905
S.2 sp2 sulfur 17.619 348.3 2.254
S.O sulfoxide sulfur 13.547 345.2 −2.159
S.O2 sulfone sulfur 13.563 338.2 −0.952
P phosphorine 12.381 330.3 −1.841
F Fluorine 6.190 327.0 −2.143
Cl Chlorine 16.325 327.3 −0.397
Br Bromine 22.064 330.4 0.714
H.C hydrogen bonded to carbon 3.143 367.3 0.905
H.N hydrogen bonded to nitrogen 2.571 364.8 −4.381
H.O hydrogen bonded to oxygen 2.763 362.1 −7.429