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Table 2 Energy of HOMOs, LUMOs (a.u.), orbital gap, hardness and softness of Capecitabine and its derivatives

From: Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach

Ligands εHOMO εLUMO Orbital Gap Hardness Softness
Capecitabine −0.2394 −0.0616 0.1778 0.0889 11.24
D1 −0.2447 −0.0558 0.1889 0.0944 10.59
D2 −0.2379 −0.0573 0.1801 0.0901 11.10
D3 −0.2327 −0.0543 0.1784 0.0892 11.21
D4 −0.2316 −0.0546 0.1770 0.0850 11.76