Maryam Godarzi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran.
[ 1 ] - Effect of B12N12 junction on the energetic and chemical features of PATO: A density functional theory investigation
In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...
[ 2 ] - Effect of B12N12 junction on the energetic and chemical features of PATO: A density functional theory investigation
In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...
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