Publications by authors named "Luis Antonio Soriano-Agueda"
Article Synopsis
- Benzene and borazine are similar in shape and electron count (isoelectronic and isostructural), but differ greatly in electronic structure due to the polar B-N bond in borazine.
- An experimental study utilized high-resolution X-ray diffraction and advanced modeling techniques to analyze the charge distribution in borazine and its derivatives and compare them with benzene variants.
- Findings indicate that borazines exhibit weak aromaticity, characterized by limited electron delocalization involving only nitrogen atoms, and share some crystal structure similarities with benzene, despite their differing aromatic properties.
The potential energy surface of Zn O clusters (n = 2, 4, 6, 8) has been explored by using a simulated annealing method. For n = 2, 4, and 6, the CCSD(T)/TZP method was used as the reference, and from here it is shown that the M06-2X/TZP method gives the lowest deviations over PBE, PBE0, B3LYP, M06, and MP2 methods. Thus, with the M06-2X method we predict isomers of Zn O clusters, which coincide with some isomers reported previously.
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