Correlating Hammett Constant with Molecular Electrostatic Potential: A Case Study with Mono-Substituted Naphthalene Molecule
نویسنده
چکیده
Density function theory with B3LYP parameterization and 6-31++G(d,p) basis set has been used to investigate the structure and stability of many mono-substituted naphthalene molecules. The Molecular Electrostatic Surface Potential (MESP) topography for all the mono-substituted naphthalene molecules was obtained. It is shown that the nature of the substituent and its orientation in the molecule plays a significant role in deciding the position for the next electrophilic substitution. Also, the MESP value of most negative critical point of monosubstituted naphthalene and the Hammett constant for the same substituent gives a very good linear correlation.
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