On the basis of theoretical calculations using density functional theory at 6-31++G(d,p)/B3LYP level in vapour and water phase, frontier orbitals and molecular electrostatic potential surface of carbamazepine molecule have been investigated. On the basis of HOMO-LUMO analysis, global reactivity descriptors viz. chemical potential, electrophilicity power, chemical hardness, softness, electronegativity of the carbamazepine molecule have been evaluated in both the phases. Thermodynamic parameters viz. specific heat, enthalpy and entropy of the title molecule calculated at same level of theory are also reported.

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Carbamazepine Mep Dft Molecular Orbitals