A DFT study on dihydropyrazine annulated linear polyacenes: aromaticity, stability and HOMO–LUMO energy modulation
نویسندگان
چکیده
منابع مشابه
DFT Study of the Six-Membered Heterocyclic SinN6-nHn (n = 0-6): Stability and Aromaticity
One main group of organic chemistry is related to the aromatic compounds. In the present work, we replaced the CH group of benzene by silicon and nitrogen analogues. Then, Density functional theory (DFT) calculations were carried out for six-membered heterocyclic Si-N aromatic rings. Full geometry optimizations were performed in gas-phase, and at B3LYP level using 6-311++G(d,p) and CBSB7 basis ...
متن کاملAromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novel aromaticity approaches. According to the first, the aromaticity of individual benzene rings was gauged by the values of six-center bond indices (SCI) calculated within the so-called Generalized Population Analysis (GPA). In the second approach, the same goal is addressed using the theory of Mole...
متن کاملElectron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index.
Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI ...
متن کاملdft study of the six-membered heterocyclic sinn6-nhn (n = 0-6): stability and aromaticity
one main group of organic chemistry is related to the aromatic compounds. in the present work, we replaced the ch group of benzene by silicon and nitrogen analogues. then, density functional theory (dft) calculations were carried out for six-membered heterocyclic si-n aromatic rings. full geometry optimizations were performed in gas-phase, and at b3lyp level using 6-311++g(d,p) and cbsb7 basis ...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2016
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c6cp03723b