Add to ORKGThis paper describes a new empirical approach for the evaluation of fluorine-fluorine spin-spin coupling constants (JFF) in aromatic compounds. The correlations between JFF and the delocalization index calculated within the framework of the theory of atoms in molecules (AIM) and with the fluorine-fluorine internuclear separation are investigated. Both the internuclear separation and the delocalization index are found to be highly correlated with JFF. A regression model in which the experimental JFF coupling constant is fitted exponentially to the internuclear separation and linearly to the delocalization index yields a squared correlation coefficient as high as 0.96 for a data set consisting of 33 coupling constants spread over a range of 8...
Through-space spin–spin coupling constants (SSCCs) involving fluorine are computed applying Density ...
The proton NMR spectra of fluorine-substituted benzamides are very complex (Figure 1) due to severe ...
The present study shows that a hydrogen bond between the OH group and the fluorine atom is not invol...
In this work, the aromatic fluctuation index (FLU) that describes the fluctuation of electronic char...
Electron sharing indexes (ESI) have been applied to numerous bonding situations to provide an insigh...
Ab initio equation-of-motion coupled cluster singles and doubles calculations have been carried out ...
The 295 experimental spin-spin coupling constants (SSCC) determined for fluorobenzenes were compared...
Locally dense basis set were developed for correlated ab initio calculations of vicinal fluorine fl...
The relation between the fluorine hyperfine splittings in about 20 fluorine substituted aromatic rad...
Aromaticity cannot be measured directly by any physical or chemical experiment because it is not a w...
Aromaticity cannot be measured directly by any physical or chemical experiment because it is not a w...
Attempts at the theoretical interpretation of NMR spectra have a very long and fascinating history. ...
SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through-spa...
An overview of recent advances on the study of aromaticity through the use of delocalization indices...
We have investigated, by means of density functional theory protocols, the one-bond 1J(15N─19F) spin...
Through-space spin–spin coupling constants (SSCCs) involving fluorine are computed applying Density ...
The proton NMR spectra of fluorine-substituted benzamides are very complex (Figure 1) due to severe ...
The present study shows that a hydrogen bond between the OH group and the fluorine atom is not invol...
In this work, the aromatic fluctuation index (FLU) that describes the fluctuation of electronic char...
Electron sharing indexes (ESI) have been applied to numerous bonding situations to provide an insigh...
Ab initio equation-of-motion coupled cluster singles and doubles calculations have been carried out ...
The 295 experimental spin-spin coupling constants (SSCC) determined for fluorobenzenes were compared...
Locally dense basis set were developed for correlated ab initio calculations of vicinal fluorine fl...
The relation between the fluorine hyperfine splittings in about 20 fluorine substituted aromatic rad...
Aromaticity cannot be measured directly by any physical or chemical experiment because it is not a w...
Aromaticity cannot be measured directly by any physical or chemical experiment because it is not a w...
Attempts at the theoretical interpretation of NMR spectra have a very long and fascinating history. ...
SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through-spa...
An overview of recent advances on the study of aromaticity through the use of delocalization indices...
We have investigated, by means of density functional theory protocols, the one-bond 1J(15N─19F) spin...
Through-space spin–spin coupling constants (SSCCs) involving fluorine are computed applying Density ...
The proton NMR spectra of fluorine-substituted benzamides are very complex (Figure 1) due to severe ...
The present study shows that a hydrogen bond between the OH group and the fluorine atom is not invol...