Table 6 The coordinate bonding interaction energies between His and metallic ations in gas phase and in solutions
From: The multiple roles of histidine in protein interactions
His | Gas phase | Water (ε =78.39) | Acetonitrile (35.9) | Cyclohexane (2.0) | ||||
|---|---|---|---|---|---|---|---|---|
(neutral) | Energy a | Length b | Energy | Length | Energy | Length | Energy | Length |
His–Na+ | −34.402 | 2.272 | −5.929 | 2.386 | −6.330 | 2.383 | −18.595 | 2.325 |
His–K+ | −22.807 | 2.722 | −3.917 | 2.836 | −4.177 | 2.836 | −12.525 | 2.781 |
His–Ca2+ | −80.000 | 2.367 | −8.580 | 2.557 | −9.185 | 2.554 | −36.307 | 2.442 |
His–Zn2+ | −195.216 | 1.952 | −16.842 | 1.952 | −33.627 | 1.950 | −92.137 | 1.904 |