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|Title:||A molecular orbital calculation on the structures of mono and dihydroxy benzenes and their halogen substituted species|
|Abstract:||Systematic studies on structures, energies, ionization potentials of mono hydroxy benzenes and dihydroxy benzenes and their halogen-substituted species have been carried out by the hybrid Hartree-Fock and Density Functional theory. The effects of halogen substitution in these species have been studied by comparing the results with the available experimental and theoretical investigations. Halogen substitution of phenol in the ortho position bends the hydroxyl group towards the substituent atom. When accommodating the halogen atom, the regular hexagonal shape of the ring structure is distorted. C-H bonds shorten as a result of halogen substitution. The present studies have wider scope for studying the intramolecular interactions.|
|Appears in Collections:||IJC-A Vol.46A(05) [May 2007]|
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|IJCA 46A(5) (2007) 729-735.pdf||585 kB||Adobe PDF||View/Open|
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