Let¡¯s face it, organic chemistry can seem difficult to learn, Computed Properties of C3H4Cl2O2, Especially from a beginner¡¯s point of view. Like 50893-53-3, Name is 1-Chloroethyl carbonochloridate, molecular formula is C5H3N3, belongs to Pyrazines compound. In a document, author is Zardoost, Mohammad Reza, introducing its new discovery.
Electronic and structural properties of functionalized BN-doped(6,3) chiral SWCNT: A DFT study
Effect of functionalization of BN-doped (6,3) Chiral single walled carbon nanotubes by different nitrogen containing nucleophilic groups on their electronic properties was investigated by DFT method at B3LYP level of the theory. The binding energies for all the studied systems were between -8.70 and -15.06 kcal/mol and are in the order imidazole > Pyrazole > ammonia > pyridine, which is analogous to the pKa. Imidazole attached tube shows a smaller energy gap, 1.50 eV, respect to an isolated BN-doped (6,3) Chiral single walled carbon nanotube, 1.64 eV. For the other situations, change of the energy gaps was not considerable, which is in agreement with the results obtained for the densities of states. The natural bond orbital analysis was performed.
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Reference:
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
,Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis