Conductor-like Polarizable Continuum

A few theoretical studies of oxetanes and oxetanones have been reported since CHEC-II(1996). Building upon a study of the oxetane- -HCl complex studied by rotational spectroscopy, MP2 calculations were used to investigate the axial and equatorial HCl arrangement, and to try and explain why for oxetane- -HCl only one conformer was observed <2001CPL250, 2002CPL123>. The amine-catalyzed aldol reaction via enamine intermediates has been explored using density functional theory (DFT) (B3LYP/6-31G ) and conductor-like polarizable continuum model... 

Keeping in mind the intrinsic features associated with the definition of the cavity in the most popular QM-SCRF methods, it can be questioned what is the influence of the fine details of the cavity definition on the computed solvation free energies. This question has been investigated in a recent study by Takano and Houk [61], who have examined the dependence of the solvation free energies estimated for a series of 70 compounds, including neutral and charged species, on both the choice of the cavity and the level of theory used in computations within the framework of the conductor-like polarizable continuum model (CPCM). The mean absolute deviation (MAD) between calculated... 

Y. Takano and K. N. Houk, Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules, J. Chem. Theory Comput., 1 (2005) 70-77. 

CPCM conductor-like polarizable continuum model... 

M06/6-31-l-l-G calculations in the gas phase and using the CPCM (conductor-like polarizable continuum model) in solution have shown that the formal reaction of imidozirconocene with allylic ethers and an imidotitanium complex with allylic alcohols occurs by a [2 -I- 2] cycloaddition/retro- [2 -I- 2] pathway via central transition states rather than by the proposed [3,3] sigmatropic rearrangement mechanism. ... 

CPCM Conductor-like Polarizable Continuum model... 

We applied the dual VFA approach to a neutral form (NF) glycine molecule in aqueous solution and compared the calculation results with those estimated by the conductor-like polarizable continuum model (CPCM) method in order to extract the explicit solvation effects. Table 8.1 shows a triple of typical vibrational frequencies (cugas, cocpcMi coee) of glycine molecule in the isolated state and in aqueous solution with their vibrational frequency shifts, (AcocpcM) Acofe). evaluated by two types of solute-solvent interactions, i.e., the CPCM and QM/MM method, scaled by the recommended factor of 0.9418 [43]. In addition, they were compared with the experimental values Acoexp obtained by the Fourier transform infrared (FT-IR)... 

Conductor-like Polarizable Continuum Model Density Functional Theory Density Functional Tight Binding... 

N3 dye has four carboxyl groups capable of taking a proton, making its valence state charges range from —4 to 0. In a LR-TDDFT study that accounts for aqueous solvation by means of a conductor-like polarizable continuum model (C-PCM), the fully protonated form, N3 , is found to be... 

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