Short Communication Steric Effect Studies on Solar Energy Storage of Norbornadiene- Quadracyclane System: Dft Calculations
نویسنده
چکیده
The aim of this research is to determine the possible solar energy storage in the norbornadiene (1) / quadricyclane (2) system, through involving steric effects on various position of carbon C1, C2 or C7 for 1 and 2; calculating the corresponding energies at B3LYP/6-311G** level of theory. The extent of the solar energy storage is the least for 11-i-Pr (-21.018), 12-t-Bu (-22.525) and 17-i-Pr (-17.753) when the bulk substituents (X) were occured at C1, C2 and C7, respectively.
منابع مشابه
Low Molecular Weight Norbornadiene Derivatives for Molecular Solar‐Thermal Energy Storage
Molecular solar-thermal energy storage systems are based on molecular switches that reversibly convert solar energy into chemical energy. Herein, we report the synthesis, characterization, and computational evaluation of a series of low molecular weight (193-260 g mol(-1) ) norbornadiene-quadricyclane systems. The molecules feature cyano acceptor and ethynyl-substituted aromatic donor groups, l...
متن کاملEffect of Wind Turbine, Solar Cells and Storages in Short Term Operation of Coupled Electricity and Gas Infrastructures in Different Climates
The biggest challenges faced in big cities are greenhouse gas emission and growing energy needs. Efficient utilization of existing infrastructures has a prominent role in response to the challenges. Energy hub approach embraces performance of different energy networks. Energy hub is defined as a super node in electrical system receiving distinctive energy carriers such as gas and electricity in...
متن کاملPower and Fresh Water Production by Solar Energy, Fuel Cell, and Reverse Osmosis Desalination
This paper presents sizing, energy management strategy, and cost analysis for a configuration consisting of solar photovoltaic (PV) panels, fuel cell (FC) storage system, and reverse osmosis (RO) desalination technology for combined power and fresh water production. In this system, PV is the main power supply source; fuel cell is a storage system accompanied by Hydrogen production and storage d...
متن کاملComparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage
Molecular photoswitches that are capable of storing solar energy, so-called molecular solar thermal storage systems, are interesting candidates for future renewable energy applications. In this context, substituted norbornadiene-quadricyclane systems have received renewed interest due to recent advances in their synthesis. The optical, thermodynamic, and kinetic properties of these systems can ...
متن کاملA Computational Study on the Configurational Behaviors of Dihalodiazenes and their Analogues Containing P and As Atoms
In this research, we report the results of DFT calculations using xc-hybrid functional, B3LYP and employ NBO interpretation to investigate the stereoelectronic effects. Electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. Factors determining the thermodynamically stable molecular struct...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2009