In this study, functionalized β-cyclodextrin (β-CD) by aldehyde group was investigated as an oxidase enzyme mimic for the amino phenol oxidation. All calculations were performed by GAUSSIAN 09 package using two layers ONIOM method at the ONIOM (MPW1PW91/6-311++G(d,p)/UFF) level. In the first step, H2O2 is encapsulated in the hydrophobic cavity. In the second step, H2<...

In the last chapter, we have been introduced to the three main ensembles used in statistical mechanics and some examples of calculations of partition functions were also given. In chemistry, we are concerned with a collection of molecules. If the molecules are reasonably far apart as in the case of a dilute gas, we can approximately treat the system as an ideal gas system and ignore the intermo...

We studied the self-assembly of melem on the Au(111) and Ag(111) surfaces. By scanning tunneling microscopy imaging, we observed two different STM appearances of the melem molecule within the self-assembled nanostructure on Au(111), which resulted from the different intermolecular bonding configurations. Moreover, further DFT details including the intermolecular charge density difference and bo...

A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011) or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostati...

Small total chirality in the gravitational terms originates from the cancellation of the large rightand left-handed helicity elements. Therefore, the external potential energy for gravity can be very small but finite values, and the distortion of the spacetime axes can occur. That is, gravitational field can originate from the fluctuation of the electromagnetic fields because of the slight pola...

The potential energy surfaces of the ground electronic state of rare gas interhalogen van der Waals molecules, Rg–ICl ~Rg5He, Ne!, are calculated at CCSD~T! ~coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations! level of theory. Calculations have been performed with specific augmented correlation consistent basis sets for the noble...