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Aromaticity in cyanuric acid.

Pérez-Manríquez L, Cabrera A, Sansores LE, Salcedo R - J Mol Model (2010)

Bottom Line: This study analyzes the aromatic nature of cyanuric acid (hexahydrotriazine) and some of its derivatives, in terms of aromatic stabilization energy (ASE) and electronic behavior.The simplest molecule (C(3)N(3)O(3)H(3)) is the most aromatic item out of the entire set, but some of the others also display aromatic character.The structure of all the rings is analyzed considering their molecular orbitals as well as studying the inductive effect.

View Article: PubMed Central - PubMed

Affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Coyoacán, México City, Mexico.

ABSTRACT
This study analyzes the aromatic nature of cyanuric acid (hexahydrotriazine) and some of its derivatives, in terms of aromatic stabilization energy (ASE) and electronic behavior. The simplest molecule (C(3)N(3)O(3)H(3)) is the most aromatic item out of the entire set, but some of the others also display aromatic character. The structure of all the rings is analyzed considering their molecular orbitals as well as studying the inductive effect.

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Tautomer of compound (5)
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Fig2: Tautomer of compound (5)

Mentions: The calculation of the tautomer of compound (5) that corresponds to the structure shown in Fig. 2 is also included.Fig. 2


Aromaticity in cyanuric acid.

Pérez-Manríquez L, Cabrera A, Sansores LE, Salcedo R - J Mol Model (2010)

Tautomer of compound (5)
© Copyright Policy
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC3102184&req=5

Fig2: Tautomer of compound (5)
Mentions: The calculation of the tautomer of compound (5) that corresponds to the structure shown in Fig. 2 is also included.Fig. 2

Bottom Line: This study analyzes the aromatic nature of cyanuric acid (hexahydrotriazine) and some of its derivatives, in terms of aromatic stabilization energy (ASE) and electronic behavior.The simplest molecule (C(3)N(3)O(3)H(3)) is the most aromatic item out of the entire set, but some of the others also display aromatic character.The structure of all the rings is analyzed considering their molecular orbitals as well as studying the inductive effect.

View Article: PubMed Central - PubMed

Affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Coyoacán, México City, Mexico.

ABSTRACT
This study analyzes the aromatic nature of cyanuric acid (hexahydrotriazine) and some of its derivatives, in terms of aromatic stabilization energy (ASE) and electronic behavior. The simplest molecule (C(3)N(3)O(3)H(3)) is the most aromatic item out of the entire set, but some of the others also display aromatic character. The structure of all the rings is analyzed considering their molecular orbitals as well as studying the inductive effect.

Show MeSH