Browsing by Author "Giri, Santanab"

Now showing 1 - 4 of 4
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    Can Starlike C6Li6 be Treated as a Potential H-2 Storage Material?
    (2013) Giri, Santanab; Lund, Fernando; Núñez, Álvaro S.; Toro Labbé, Alejandro
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    Insights into the Mechanism of an S(N)2 Reaction from the Reaction Force and the Reaction Electronic Flux
    (2012) Giri, Santanab; Echegaray Zipper, Eleonora Ana Luisa; Ayers, Paul W.; Nuñez, Alvaro S.; Lund, Fernando; Toro Labbé, Alejandro
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    Some novel molecular frameworks involving representative elements
    (2012) Chakraborty, Arindam; Bandaru, Sateesh; Das, Ranjita; Duley, Soma; Giri, Santanab; Goswami, Koushik; Mondal, Sukanta; Pan, Sudip; Sen, Soumya; Chattaraj, Pratim K.
    Several new molecular frameworks with interesting structures, based on clusters of main group elements have been studied at different levels of theory with various basis sets. Conceptual density functional theory based reactivity descriptors and nucleus independent chemical shift provide important insights into their bonding, reactivity, stability and aromaticity.
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    Zintl Lewis Superacids: Al(Ge9L3)3 (L = H, CH3, CHO, CN)
    (2021) Inostroza-Rivera, Ricardo; Parida, Rakesh; Nambiar, Sachin; Giri, Santanab
    In quest of a Zintl ion-based Lewis superacids, Al(Ge9L3)(3) {L = H, CH3, CHO and CN} compounds have been designed and their properties have been studied within the framework of conceptual density functional theory-based reactivity descriptors. Superacid property has been identified for these complexes as per the fluoride ion affinity (FIA) values. Studies reveal that Al[Ge-9(CN)(3)](3) and Al[Ge-9(CH3)(3)](3) behave like superacids as their FIA exceeds the value of SbF5, which is considered as the strongest Lewis acid. It has been observed that the ligand plays an important role in reactivity as well as in Lewis acidic property.