Heteroatom effect at C7 of norbornadiene-Quadricyclane system for maximizing the solar energy storage: DFT calculations

Vessally, Esmail

doi:10.1007/bf03246507

Cited by 8 publications

(1 citation statement)

References 32 publications

(36 reference statements)

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“…[58] The chemistry of hetero-NBDs, especially oxanorbornadiene, is known for several decades; [59] introduction of a heteroatom is expected to enhance the storage properties of the respective molecule pair. [69] Another strategy is to link NBD units creating systems with an array of photoswitches. [64,66] Similarly, multiple MOST molecules can be fused generating hybrid systems with advantages of both compound classes.…”

Section: Photoconversion From Norbornadiene To Quadricyclanementioning

confidence: 99%

The Norbornadiene/Quadricyclane Pair as Molecular Solar Thermal Energy Storage System: Surface Science Investigations

Hemauer,

Steinrück,

Papp

2024

ChemPhysChem

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For the transition to renewable energy sources, novel energy storage materials are more important than ever. This review addresses so‐called molecular solar thermal (MOST) systems, which appear very promising since they combine light harvesting and energy storing in one‐photon one‐molecule processes. The focus is on norbornadiene (NBD), a particularly interesting candidate, which is converted to the strained valence isomer quadricyclane (QC) upon irradiation. The stored energy can be released on demand. The energy‐releasing cycloreversion from QC to NBD can be initiated by a thermal, catalytic, or electrochemical trigger. The reversibility of the energy storage and release cycles determines the general practicality of a MOST system. In the search for derivatives, which enable large‐scale applications, fundamental surface science studies help to assess the feasibility of potential substituted NBD/QC couples. We focus on investigations under well‐defined ultra‐high vacuum (UHV) conditions as well as experiments in liquid phase. Next to mechanistic insights into the isomerization between the two valence isomers, information on adsorption geometries, thermal stability limits, and reaction pathways of the respective molecules are discussed. Moreover, laboratory‐scaled test devices demonstrated the proof of concept in various areas of application.

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Section: Photoconversion From Norbornadiene To Quadricyclanementioning

confidence: 99%

The Norbornadiene/Quadricyclane Pair as Molecular Solar Thermal Energy Storage System: Surface Science Investigations

Hemauer,

Steinrück,

Papp

2024

ChemPhysChem

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Photodeactivation paths in norbornadiene

Antol

2013

J Comput Chem

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The first high level ab initio quantum-chemical calculations of potential energy surfaces (PESs) for low-lying singlet excited states of norbornadiene in the gas phase are presented. The optimization of the stationary points (minima and conical intersections) and the recalculation of the energies were performed using the multireference configuration interaction with singles (MR-CIS) and the multiconfigurational second-order perturbation (CASPT2) methods, respectively. It was shown that the crossing between valence V2 and Rydberg R1 states close to the Franck-Condon (FC) point permits an easy population switch between these states. Also, a new deactivation path in which the doubly excited state with (π3)(2) configuration (DE) has a prominent role in photodeactivation from the R1 state due to the R1/DE and the DE/V1 conical intersections very close to the R1 and DE minima, respectively, was proposed. Subsequent deactivation from the V1 to the ground state goes through an Olivucci-Robb-type conical intersection that adopts a rhombic distorted geometry. The deactivation path has negligible barriers, thereby making ultrafast radiationless decay to the ground state possible.

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Regularities of the heterogeneous catalytic hydrogenation of 5-vinyl-2-norbornene

et al. 2022

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Heteroatom effect at C7 of norbornadiene-Quadricyclane system for maximizing the solar energy storage: DFT calculations

Cited by 8 publications

References 32 publications

The Norbornadiene/Quadricyclane Pair as Molecular Solar Thermal Energy Storage System: Surface Science Investigations

The Norbornadiene/Quadricyclane Pair as Molecular Solar Thermal Energy Storage System: Surface Science Investigations

Photodeactivation paths in norbornadiene

Regularities of the heterogeneous catalytic hydrogenation of 5-vinyl-2-norbornene

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