Absolute hardness as a convenient criterion of heteroaromaticity
β Scribed by Clive W. Bird
- Book ID
- 104207620
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- French
- Weight
- 224 KB
- Volume
- 53
- Category
- Article
- ISSN
- 0040-4020
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β¦ Synopsis
In contrast to the situation with theoretically calculated values of hardness, values of absolute hardness calculated from molecular refractions for a range of aromatic and heteroaromatic compounds show good linear correlations with well established aromaticity criteria such as resonance energies and the aromaticity index I A.
π SIMILAR VOLUMES
Synthesis of some (thiocyanomethyl)-thio heteroaromatic derivatives by reacting metal salts of (mercapto) heteraromatics with chloromethylthiocyanate using methanol or acetone as cosolvent, reported. All the synthesized derivatives were identiΓed by conventional methods, IR-, 1 H NMR and mass spectr
The concept of chemical hardness has been recently adopted in the framework of KohnαSham theory as a faithful ab initio measure of pseudopotential transferability. A fully self-consistent hardness theory was developed and employed to evaluate the transferability of semilocal pseudopotentials. Hardne