Table 1 The calculated bond lengths (Å) and bond angles (°) of BBPC in the S0 and S1 states.

From: How was the proton transfer process in bis-3, 6-(2- benzoxazolyl)-pyrocatechol, single or double proton transfer?

 

BBPC

BBPC-A

S0

S1

S0

S1

O1-H2

0.99

1.01

0.99

1.00

H2-N3

1.81

1.71

1.80

1.77

O4-H5

0.99

1.01

1.77

1.90

H5-N6

1.81

1.71

1.04

1.03

δ(O1-H2-N3)

145.1°

148.1°

145.1°

147.0°

δ(O4-H5-N6)

145.1°

148.1°

131.0°

127.0°

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