Table 4 Potential energy density V(r) at BCP position.

From: Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution

 

GS

ES

ΔV%

1-HAQ

−131.11

−289.07

120%

1,4-DHAQ

−135.21

−181.55

34%(69%)

1,5-DHAQ

−129.96

−200.48

54%(109%)

1,8-DHAQ

−125.29

−175.88

40%(81%)

AAAQ

−80.97

−136.58

69%

CAAQ

−81.18

−152.93

88%

DCAQ

−72.84

−174.41

142%

TFAQ

−79.55

−202.19

154%

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