Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-<i>b</i>]thiophene-based compounds: a DFT approach.

A decreasing trend in all entitled compounds in solvent phase is as follows: DBTD4 (6.68 × 10 −28 ) > DBTD3 (6.23 × 10 −28 ) > DBTD5 (6.04 × 10 −28 ) > DBTD2 (5.33 × 10 −28 ) = DBTD6 (5.33 × 10 −28 ) > DBTD1 (4.23 × 10 −28 ) > DBTD7 (3.73 × 10 −28 ) and DBTR (2.17 × 10 −28 ) Table S47. † The calculated β tot in gas phase of all examined compounds is presented in Table S55. † In the second hyper-polarizability, the values of γ tot are the highest for the DBTD5 and DBTD4 compounds for solvent phase, which have the lowest band gaps.

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