The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
نویسندگان
چکیده
منابع مشابه
The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization.
In this work, the aromatic fluctuation index (FLU) that describes the fluctuation of electronic charge between adjacent atoms in a given ring is introduced as a new aromaticity measure. This new electronic criterion of aromaticity is based on the fact that aromaticity is related to the cyclic delocalized circulation of pi electrons. It is defined not only considering the amount of electron shar...
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 کاملThe delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons.
This work introduces a new local aromaticity measure, defined as the mean of Bader's electron delocalization index (DI) of para-related carbon atoms in six-membered rings. This new electronic criterion of aromaticity is based on the fact that aromaticity is related to the cyclic delocalized distribution of pi-electrons. We have found that this DI and the harmonic oscillator model of aromaticity...
متن کاملAromaticity , - electron delocalization , and ring currents *
The magnetic criterion of aromaticity is based on the ability of a cyclic system to support a ring current. If the ring current has the diatropic sense, the system is aromatic; if the sense is paratropic, the system is antiaromatic. Attribution of aromaticity ab initio therefore reduces to the calculation and visualization of induced current density. This can be achieved at modest computational...
متن کاملO-Index as a New Assessment Index for Citations
Background and purpose: There are some strengths and weaknesses in current indicators of scientometrics. This study aimed to present a new index of scientometrics in evaluating scientific output of Iranian medical journals. Materials and methods: This exploratory analytical study was done with a scientometric approach in scientific output of 108 medical science journals indexed in Scopus and 6...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2005
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1824895