2024
DOI: 10.1039/d3ya00455d
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Aza-bicyclodiene based photoswitches for molecular solar thermal energy storage

Akanksha Ashok Sangolkar,
Rama Krishna Kadiyam,
Ravinder Pawar

Abstract: The effect of N-substitution on the properties of bicyclodienes with different bridge lengths is analysed for energy storage application. The improvement in the properties with N-substitution is more prominent for bicyclodienes with longer bridge.

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Cited by 4 publications
(8 citation statements)
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“…A previous report demonstrates high asynchronicity in the ambimodal reactions owing to the formation of singlet biradicals in bispericyclic TS, thus exhibiting a multireference character. The single-reference density functional theory (DFT)-based methods may be inappropriate to describe the multiconfigurational behavior, while the multireference methods are suitable for proper description of the singlet biradicals in the bispericyclic TSs. , Therefore, the relative energy profiles for all of the studied reactions were also generated using the multireference (12,12)-CASPT2/6-311++G** method and compared with those calculated with DLPNO-CCSD(T)/Def2-TZVP. The profiles were generated by estimating the electronic energies of the point structures using (12,12)-CASPT2/6-311++G**, and zero-point corrections were included at the ωB97XD/6-311++G** level.…”
Section: Resultsmentioning
confidence: 99%
“…A previous report demonstrates high asynchronicity in the ambimodal reactions owing to the formation of singlet biradicals in bispericyclic TS, thus exhibiting a multireference character. The single-reference density functional theory (DFT)-based methods may be inappropriate to describe the multiconfigurational behavior, while the multireference methods are suitable for proper description of the singlet biradicals in the bispericyclic TSs. , Therefore, the relative energy profiles for all of the studied reactions were also generated using the multireference (12,12)-CASPT2/6-311++G** method and compared with those calculated with DLPNO-CCSD(T)/Def2-TZVP. The profiles were generated by estimating the electronic energies of the point structures using (12,12)-CASPT2/6-311++G**, and zero-point corrections were included at the ωB97XD/6-311++G** level.…”
Section: Resultsmentioning
confidence: 99%
“…The storage energies calculated using the DLPNO-CCSD(T) level are in the range of 141.15 to 158.38 kJ/mol for the type-I switches and 138.28 to 165.74 kJ/mol for the type-II photoswitches. It is worth to mention that the storage energy of the studied BBD-based switches is significantly higher than that of the prototype NBD/QC pair (96.06 kJ/mol) [ 36 ]. It is also apparent from Figure 2 that type-II photoswitches which are based on the BOD/TCO pair have a higher storage energy than the type-I systems which are based on the NBD/QC couple.…”
Section: Resultsmentioning
confidence: 99%
“…Moreover, the energy storage density ranges from 1.21 to 1.48 MJ/kg for type-I switches and 1.13 to 1.37 MJ/kg for type-II switches. The gravimetric energy densities of the studied photoswitches is higher than that of the NBD/QC pair (1.04 MJ/kg) [ 36 ]. Therefore, the elongation of the unsaturated bridge results in a higher energy storage capacity compared to the unsubstituted NBD/QC photoswitch.…”
Section: Resultsmentioning
confidence: 99%
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