Table 2. Selected Results from the NEDA Analysisa of the Isolated Sc Complexes.
| complexb | qcc | ΔEINT | ΔEEL | ΔECT | ΔECORE | %ΔEELd |
|---|---|---|---|---|---|---|
| DOTATSAP | 1– | –7093 | –6947 | –2033 | 1887 | 77.4 |
| DOTASAP | 1– | –7109 | –6969 | –2070 | 1929 | 77.1 |
| DOTASAP + H2Oe | 1– | –6440 | –6496 | –1934 | 1990 | 77.1 |
| DOTA-p-NCS-Bn | 1– | –6936 | –6699 | –2060 | 1823 | 76.5 |
| PSMA′ | 0 | –6159 | –6041 | –2092 | 1974 | 74.3 |
| DOTATATE′ | 0 | –6141 | –6017 | –2089 | 1966 | 74.2 |
| Lpyd | 3+ | –3364 | –3085 | –1753 | 1474 | 63.8 |
| MeDO2PA | 1+ | –5207 | –5088 | –2081 | 1963 | 71.0 |
| DOTPA | 1– | –7080 | –6974 | –1931 | 1825 | 78.3 |
| DOTMP | 1– | –6839 | –6705 | –2014 | 1881 | 76.9 |
| DOTMP″ | 5– | –10481 | –10452 | –1675 | 1646 | 86.2 |
| AAZTA | 1– | –7084 | –6986 | –2163 | 2066 | 76.4 |
| macropaLDL | 1+ | –5213 | –4993 | –1950 | 1729 | 71.9 |
| bispa2 | 1+ | –5211 | –5099 | –2026 | 1914 | 71.6 |
| L3 | 1+ | –5154 | –5120 | –2106 | 2072 | 70.9 |
| L2 | 2+ | –4238 | –4165 | –1969 | 1896 | 67.9 |
| EGTA | 1– | –7149 | –7011 | –2247 | 2108 | 75.7 |
| BAPTA | 1– | –6952 | –7050 | –2051 | 2149 | 77.5 |
| DTPA | 2– | –8075 | –7872 | –2110 | 1907 | 78.9 |
| CHX-A″-DTPA | 2– | –8044 | –7844 | –2120 | 1920 | 78.7 |
| HOPO | 1– | –6933 | –6628 | –2438 | 2134 | 73.1 |
a
Energy data (kJ/mol) according to ΔEINT = ΔEEL + ΔECT + ΔECORE. ΔEINT means the total interaction energy between the two fragments Sc3+ and ligand consisting of electrical interaction (EL), charge transfer (CT), and core repulsion (CORE) contributions.
b
The Sc3+ complexes are denoted by the ligand names given in the first column. The PSMA′ and DOTATATE′ notations mean the truncated ligands to 73 and 77 atoms, respectively; DOTMP and DOTMP″ mean the DOTMP4– and DOTMP8– ligands, respectively.
c
Charges of the isolated complex molecules.
d
%ΔEEL = 100·ΔEEL/(ΔEEL + ΔECT).
e
NEDA results of the two-fragment model Sc(H2O)3+ + DOTA4–.