. 2018 May 21;3(5):5502–5510. doi: 10.1021/acsomega.8b00404

Table 1. Experimentally Determined and B3LYP/6-31+G(d,p)-Calculated ¹¹B Chemical Shift (δ) in Chloroform Using BF₃·OEt₂ as Reference, and NPA Atomic Charges on the Boron Atom (q_B) for the Series of BODIPYs Studied.

BODIPY	boron substituent	¹¹B δ_exp (ppm)	¹¹B δ_calc (ppm)	q_B (a.u.)
1	F	0.69	1.21	1.294
2	CN	–16.87	–17.24	0.484
3	Me	–0.78	–2.39	0.769
4	Ph	–0.10	–0.42	0.743
5	OMe	2.57	1.39	1.222

Table 1. Experimentally Determined and B3LYP/6-31+G(d,p)-Calculated 11B Chemical Shift (δ) in Chloroform Using BF3·OEt2 as Reference, and NPA Atomic Charges on the Boron Atom (qB) for the Series of BODIPYs Studied.