Conductor-like screening model method

The conductor-like screening model (COSMO) is a continuum method designed to be fast and robust. This method uses a simpler, more approximate equation for the electrostatic interaction between the solvent and solute. Line the SMx methods, it is based on a solvent accessible surface. Because of this, COSMO calculations require less CPU time than PCM calculations and are less likely to fail to converge. COSMO can be used with a variety of semiempirical, ah initio, and DFT methods. There is also some loss of accuracy as a result of this approximation. 

COSMO (conductor-like screening model) a method for including solvation effects in orbital-based calculations... 

Conductor-like screening model (COSMO) is one of variants of PCM method [29]. In this method, the cavity is considered to be embedded in a conductor with an infinite dielectric constant [29]. An extension to this method, called COSMO-RS... 

Although many satisfactory VCD studies based on the gas phase simulations have been reported, it may be necessary to account for solvent effects in order to achieve conclusive AC assignments. Currently, there are two approaches to take solvent effects into account. One of them is the implicit solvent model, which treats a solvent as a continuum dielectric environment and does not consider the explicit intermolecular interactions between chiral solute and solvent molecules. The two most used computational methods for the implicit solvent model are the polarizable continuum model (PCM) [93-95] and the conductor-like screening model (COSMO) [96, 97]. In this treatment, geometry optimizations and harmonic frequency calculations are repeated with the inclusion of PCM or COSMO for all the conformers found. Changes in the conformational structures, the relative energies of conformers, and the harmonic frequencies, as well as in the VA and VCD intensities have been reported with the inclusion of the implicit solvent model. The second approach is called the explicit solvent model, which takes the explicit intermolecular interactions into account. The applications of these two approaches, in particular the latter one will be further discussed in Sect. 4.2. 

Abstract Quantitative structure-activity relationship (QSAR) analysis for minimum inhibitory concentration (MIC) of phenothiazines and benzo[a]phenothiazines was investigated based on the theoretical calculations. Four different dipole moments (/jq, /xesp g, /zw, and /zesp-w) and heats of formation (AHf) of the phenothiazines [1-20], benzo [n]phenothiazines [21-29], and benz[c]acridines [30-41] were separately calculated in the gas-phase and the water-solution by the conductor-like screening model/parametric method 3 (COSMO/PM3) technique. The MIC values of phenothiazines [1-20] were well correlated to A AHf, HOMO energy and hq. QSAR may be applicable to predict the MIC of phenothiazines. 

Generalized Bom (GB) approach. The most common implicit models used for small molecules are the Conductor-Like Screening Model (COSMO) [77,78], the DPCM [79], the Conductor-Like Modification to the Polarized Continuum Model (CPCM) [80,81], the Integral Equation Formalism Implementation of PCM (IEF-PCM) [82] PB models, and the GB SMx models of Cramer and Truhlar [23,83-86]. The newest Minnesota solvation models are the SMD universal Solvation Model based on solute electron density [26] and the SMLVE method, which combines the surface and volume polarization for electrostatic interactions model (SVPE) [87-89] with semiempirical terms that account for local electrostatics [90]. Further details on these methods can be found in Chapter 11 of Reference [23]. 

CCSD(T) single and double excitations coupled cluster method with a perturbational estimate of triple excitations COSMO conductor-like screening model... 

The Conductor-like Screening Model (COSMO) also uses molecular shaped cavities and represents the electrostatic potential by partial atomic charges (Klamt and Schuurmann [84]). COSMO was initially implemented for semiempirical methods but more recently was also used in conjunction to ab initio methods (Andzelm et al. [85]). 

A method that is very similar to PCM is the conductor-like screening model (COSMO) developed by Klamt and eoworker and used later by Truong and coworkers, and by Barone and Cossi. This model assumes that the surrounding medium is well modeled as a conductor (thus simplifying the eleetrostatics computations) and corrections are made a posteriori for dielectric behavior. 

Onsager s SCRF is the simplest method for taking dielectric medium effects into account and more accurate approaches have been developed such as polarizable continuum modes, " continuum dielectric solvation models, - explicit-solvent dynamic-dielectric screening model, - and conductor-like screening model (COSMO). Extensive refinements of the SCRF method (spherical, elliptical, multicavity models) in conjunction with INDO/CIS were introduced by Zerner and co-workers ° as well. 

COSMO COnductor-like Screening MOdel, a calculation method for determin-... 

Quantum-chemical methods, with the explicit inclusion of solvation free energy into the framework of the MO SCF method, have been developed to the point that they are useful tools for predicting thermodynamic properties and phase behavior of some substances to an accuracy useful in engineering calculations [11-20]. Among these methods, the SM solvation models of Cramer and Truhlar, and the Conductor-like Screening Model for Real Solvents, COSMO-RS, of Klamt, are presumably the most widely used... 

The COnductor-like Screening MOdel (COSMO) is a method that computes the electrostatic interaction of the analyzed molecule with a certain solvent by considering the dielectric continuum surrounding the solute molecule outside of molecular cavities (Klamt and Schuiirmann 1993). The COSMO method can be used by all methods that compute the net atomic charges in analyzed molecules, for example, the semiempirical quantum mechanics method PM6. 

Detailed kinetic investigations of the reaction of cumene with propene in [C2mim]Cl—AICI3 (X(AlCl3) = 0.67) were conducted by Joni et al. in a liquid-liquid biphasic reaction mode [24]. Various products (di-, tri- and tetraisopropylbenzene) result from a series of consecutive alkylation reactions. It is necessary to take the solubility of these products into account to fit kinetic models to the data. A conductor-like screening model for real solvent (COSMO-RS) method was used to predict the relative solubilities of the products. Higher alkylated products are less soluble in the reactive ionic liquid phase, leading to an irtproved selectivity for the monoalkylated product. 

C4mpyr]PF6) based on the combination of various scalar parameters. This trend was in accordance with that of infinite dilution activity coefficients of pyridine plus thiophene in ILs p redicted by quantum chemical based conductor like screening model-real solvents (COSMO-RS) method. The CH-x interaction between the CH group in the imidazolium cation and the aromatic ring in the sulfur-compound was considered as the main interaction between imidazolium ILs and sulfur-compounds (Ananthar Banerjee, 2011). 

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