BARC/PUB/2019/0449

 
 

Cycloaddition of molecular dinitrogens: formation of tetrazete anion (N4-; D2h) through associative electron attachment

 
     
 
Author(s)

Sajeev, Y.
(TCS)

Source

Molecular Physics, 2019. Vol. 117 (15-16): pp. 2162-2166

ABSTRACT

State-specific reaction dynamics induced through the resonant attachment of a low energy electron (LEE) offers hitherto unavailable opportunities for the chemical synthesis of theoretically possible chemical structures. Using ab initio quantum chemical methods, this possibility is illustrated for the cycloaddition reaction of dinitrogen molecules to produce the anion of tetrazete N4 , which is an allnitrogen cyclic molecule. This LEE induced cycloaddition reaction, which is an associative electron attachment reaction, is initiated by the resonant attachment of a near 12 eV LEE to the dimer of noninteracting molecular dinitrogens, (N2)2. The resulting 2p1h state of the (N2)2 undergoes a barrierless cycloaddition reaction and produce N4 . In this reaction, the kinetic energy of the LEE is stored in the geometrical metastable structure of N4 and make this process a potential method for storing energy.

 
 
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