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- Title
Molecular Design of Silicon‐Containing Diazenes: Absorbance of E and Z Isomers in the Near‐Infrared Region.
- Authors
Doronina, Evgeniya P.; Jouikov, Viatcheslav; Sidorkin, Valery F.
- Abstract
The effective use of photochromic systems based on azo compounds in a number of applications, especially biomedical and pharmacological ones, is impeded by the unresolved problem of their E⇆Z isomerization in the near‐IR region, NIR (780–1400 nm). We have demonstrated at the TD‐DFT, STEOM‐DLPNO‐CCSD and CASSCF‐NEVPT2 levels of theory that the presence of a silylated diazene core −Si−N=N−Si− with three‐, tetra‐ or five‐coordinated silicon atoms practically guarantees the absorption of the E and Z forms of such derivatives in NIR and the amazing (185–400 nm) separation of their first absorption bands. In particular, the maximum λ1 of the first n→π* band of the E isomer of azosilabenzene ASiB is at ∼1030 nm, while for the Z isomer λ1≅1340 nm. Based on the found bistable azo compounds (ASiB, bis(silyl)‐ SiD and bis(silatranyl)‐ SaD diazenes) and their derivatives with E and Z absorption in NIR, unique photoswitches can be created for a number of applications, in particular, for photothermal therapy.
- Subjects
PHOTOCHROMIC materials; DIAZENES; AZO compounds; LIGHT absorbance; ISOMERIZATION; AB-initio calculations
- Publication
Chemistry - A European Journal, 2022, Vol 28, Issue 57, p1
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.202201508