NPA Charge involved in the SN2 reactions LiX + CH3X at the level of MP2/6-311+G(3df,2p) on B3LYP/6-311+G(d, p) geometries
REACTANTS Li-X
X X CH3X
X X Li C H CH3 1
F -0.978 0.978 F 0.022 0.137 0.434 -0.434
Cl -0.945 0.945 Cl -0.457 0.187 0.105 -0.105
Br -0.929 0.929 Br -0.565 0.197 0.025 -0.025
I -0.902 0.902 I -0.683 0.201 -0.080 0.080
COMPLEX CH3X---LiX
X C H H H X1 Li X2 CH3 LiX
F 0.000 0.217 0.146 0.146 -0.503 0.964 -0.970 0.509 -0.006
Cl -0.429 0.240 0.195 0.195 -0.168 0.898 -0.930 0.200 -0.032
Br -0.526 0.242 0.203 0.203 -0.080 0.869 -0.912 0.122 -0.042
I -0.639 0.240 0.207 0.207 0.048 0.821 -0.884 0.015 -0.063
Inversion LiX/CH3X
X X Li C H H H CH3 XLiX
F -0.900 0.962 0.309 0.197 0.133 0.197 0.837 -0.837
Cl -0.793 0.901 0.102 0.207 0.167 0.207 0.684 -0.684
Br -0.734 0.877 -0.001 0.207 0.179 0.207 0.592 -0.592
I -0.665 0.836 -0.101 0.205 0.184 0.205 0.493 -0.493
Retention LiX/CH3X
X X Li C H H H CH3 XLiX
F -0.860 0.970 0.219 0.180 0.169 0.180 0.749 -0.749
Cl -0.821 0.903 0.155 0.197 0.190 0.197 0.739 -0.739
Br -0.793 0.876 0.127 0.197 0.190 0.197 0.711 -0.711
NPA Charge involved in the SN2 reactions X- + CH3X at the level of MP2/6-311+G(3df,2p) on B3LYP/6-311+G(d, p)
COMPLEX
X---CH3X
X1 C H CH3 X2
F -0.982 0.031 0.154 0.494 -0.513 Cl -0.986 -0.222 0.201 0.380 -0.394 Br -0.981 -0.478 0.208 0.148 -0.167 I -0.977 -0.574 0.212 0.061 -0.084
Inversion [XCH3X]-≠ TS
C H H H CH3 X
F 0.129 0.154 0.154 0.154 0.590 -0.795 Cl -0.120 0.193 0.193 0.193 0.458 -0.729 Br -0.185 0.198 0.198 0.198 0.409 -0.705 I -0.254 0.200 0.200 0.200 0.345 -0.672 Retention [CH3-X2] -≠ TS
C H H H CH3 X
