Bond Length Equalization with molecular aromaticity-A new measurement of aromaticity.
Spectrochim Acta A Mol Biomol Spectrosc
; 201: 392-398, 2018 Aug 05.
Article
em En
| MEDLINE
| ID: mdl-29775932
ABSTRACT
A new method to measure the amount of aromaticity is presented through the process of Bond Length Equalization (BLE). Degree of Aromaticity (DOA), a two-dimensional intensive quantity including geometric and energetic factors, as a new measurement of aromaticity is proposed. The unique characteristic of DOA and the formation of DOA will be displayed. The calculation of the geometrical optimization, DOA, Nucleus Independent Chemical Shifts (NICS) and Ring Stretching Vibration Raman Spectroscopy Frequency (RSVRSF) for the aromatic ring molecules - GnHnm(Gâ¯=â¯C, Si, Ge, nâ¯=â¯3, 5-8, mâ¯=â¯+1, -1, 0, +1, +2) were calculated using the method of Density Functional Theory (DFT). The correlation between radius angle and molecular energy is absolute quadratic in the process of BLE. As the increasing of the number of ring atoms, the value of DOA decreasing gradually, the aromaticity decreased gradually, which was a same conclusion as NICS and RSVRSF concluded.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article