Non covalent interactions are quite common in all kinds of π-systems, such as π-π interactions, long range/short range van der waal force of interactions, ion-π interactions etc. Ab initio calculations are well established and account well for the experimental long range interaction energies for small clusters of aromatic molecules and most of the calculations were carried out using the MPn methods. If a reasonably large basis set is used to calculate the stacking interaction energies for a cluster (dimer, trimer etc.) of aromatic molecules then the electron-electron correlation energy may be properly calculated.Moreover, ab initio calculations for aromatic π-systems show that the calculated stacking interaction energies highly depend on the basis set used and the electron correlation energy. In this investigation, the electron correlation of the stacked hydrated phenol systems has been accounted at MP2 level of calculations. We have calculated the π-π stacking interaction energies of the hydrated phenolic systems with different conformations.
It is experimentally well established that the phenolic systems such as phenol and diphenols undergo strong hydrogen bonding interaction with water molecule. But, the possible mode hydrogen bonding in phenol-water systems may be of different types. Although, the experimental methods are not always well enough to give the proper hydrogen bonding conformations in the phenol-water complexes. The hydrogen bonding ability in phenol-water systems can directly be influenced by changing the interacting sites in the given molecular systems, which could be investigated by theoretical studies. Generally, in phenol-water system, the hydrogen bonding is taking place through −OH group of phenol with water molecule, and this kind of interactions between phenol-water and diphenol-water complexes have been extensively investigated in electronic ground state by Quantum Mechanical MP4 calculations. It is also very important to study the stability of different phenol-water complexes and to find out the proper phenol-water complexes with minimized interaction energy. This study will also be helpful for understanding the effect of hydrogen bonding interaction in a better way on other aromatic systems.
Hydrogen bonding interaction in low molecular weight alcohols or lower alcohol (viz. methanol and
ethanol) with water molecule is quite common. But, due to the presence of bulky groups in higher
alcohols (viz. propanol, butanol and pentanol and their isomers) the hydrogen bonding interaction
between alcohol and water molecule is significantly different. In alcohol-water heterodimer complexes,
water plays an important role in the stability of such system, alcohol will be interacting with water
molecule either as proton donor or proton acceptor mode. Quantum mechanical method, fourth degree
Møller-Plesset (MP4) perturbation theory is an important tool for computing the interaction energy
between the alcohol-water complexes. The interaction energy (IE) and natural bond orbital (NBO)
calculations for some common aliphatic alcohol-water complexes (e.g. methanol, ethanol, propanol,
butanol and pentanol) and their isomers were computed by using MP4 method.
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