How much aromatic are naphthalene and graphene?

  title={How much aromatic are naphthalene and graphene?},
  author={Vaibhav A. Dixit and Yashita Y. Singh},
  journal={Computational and Theoretical Chemistry},
1 Citations


To what extent can aromaticity be defined uniquely?
The various manifestations of aromaticity are related and aromaticity can be regarded statistically as a one-dimensional phenomenon, but when comparisons are restricted to some regions or groups of compounds, the quality of the correlations can deteriorate or even vanish.
Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons - bond-centered group additivity.
A systematic extension of the widely employed atom-centered group additivity method originally proposed by Benson, this new method is based on bond-centered groups that define bonds linking two atom- centered groups and specify the size of the rings to which they belong.
The influence of substituent groups on the resonance stabilization of benzene. An ab initio computational study.
This paper investigates extension of the classical calculation of the total stabilization enthalpy of benzene relative to that of cyclohexene to substituted benzenes to ensure replication and extension of calculations that were formerly dependent on experimental thermochemical results.
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The concept of CC bond replacement with isoelectronic B–N bonds has received renewed interest since the synthesis of 1,2-azaborine (2008) and is being explored for pharmaceutical and material science
Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids.
According to this empirical rule, the origin of any nonmonotonic bandgap variation observed in stoichiometric 0D (BN)n/graphene hybrids with increasing hBN segment lies in instabilities caused by partially substituted benzenoid rings formed locally at the hBNG interfaces.
Aromaticity and conjugation
A new approach to aromaticity of conjugated hydrocarbons is described. It is based on the concept of conjugated cir­ cuits, which has been recently recognized as an essential structural element for
Synthesis, stability, and photochemistry of pentacene, hexacene, and heptacene: a matrix isolation study.
The photochemical bisdecarbonylation of bridged alpha-diketones (Strating-Zwanenburg reaction) to give the oligoacenes pentacene, hexacenes, and heptacene is investigated in solid inert gas matrices at cryogenic temperatures and allows a comprehensive comparative study of their electronic absorption and infrared spectral properties under identical conditions for the first time.
Challenges in aromaticity: 150 years after Kekulé's benzene.
These new aromatic compounds generated much excitement when Kekulé and others decided to apply the most recent structural theory to unveil their chemical structure, and the empirical formula of benzene, C6H6, was determined.
Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
We have studied the interaction of polyaromatic hydrocarbons ~PAHs! with the basal plane of graphite using thermal desorption spectroscopy. Desorption kinetics of benzene, naphthalene, coronene, and