Density Functional Theory a tool to study the Interactions Behaviour Among Binary Mixtures of Alkoxyalkanol and Amides : A Review
Keywords:
Density Functional Theory, Physicochemical properties, Hydrogen bonding , Molecular interactionsAbstract
Density functional theory (DFT) has progressively emerged now-a-days a leading tool for modelling and simulation of chemical systems. The basic notion in the density-functional theory of many electron systems is that the energy of an electronic system can be expressed in terms of its density. Ab-initio & DFT calculations are being used to assess the extent of existing intermolecular hydrogen bonding. Various hydrogen-bonded complexes of alcohols/alkoxyalkanol with different proton accepting and proton donating molecules have been modelled using DFT with hybrid B3LYP. The characteristics of complexes are influenced not only by the principle hydrogen bond of the O---H with the proton acceptor heteroatom, but also by additional hydrogen bonds of C---H moiety with alcoholic oxygen as a proton acceptor. In a protic solution, the intra-molecular hydrogen bond may disrupt in favor of two solute-solvent intermolecular hydrogen bonds. The balance of the increased internal energy and the stabilizing effect of the solute-solvent interactions regulates the new conformer composition in the liquid phase. Moreover, a general correlation has been observed in-between the binding enthalpy and the electrostatic potential at the hydrogen center participating in the formation of the hydrogen bond. In this review, some historical landmarks in the development of DFT have been outlined, emphasizing on its main characteristic being an electron density-based theory.
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