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Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives

Nikoo Ghanbari, Homa Azizian,

Abstract: The properties for 2(5H)-furanone and 2(5Methyl)- and 2(5Phenyl)-furanone derivatives have been explored by computational chemistry approach. The subatomic unit calculations have been done to optimize the models and to evaluate their corresponding properties, in which several achievements have been seen for the investigated models. The energy levels of molecular orbitals indicated the importance of structural modifications for obtaining better electronic properties. To this aim, total energy, energy levels of the highest occupied and the lowest unoccupied molecular orbitals, energy gap, ionization positional, electron affinity, hardness, softness and dipole moment have been evaluated in addition to the original molecular weight and LogP parameters. The results revealed better reactivity and antioxidativity for 2(5Phenyl)-furanone in comparison with two other models proposing it for various possible applications in biological systems. Moreover, hardness and softness properties were also seen more favorable for this model. As a conclusion, the importance of furanone could be very much increased regarding structural modification, which could be very well investigated by the computational chemistry approach.
Keywords: models / hardness / computational / optimize / molecular orbitals / softness / furanone / Structural modifications / 5Phenyl

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