Solubility model

This then led us to develop a solubility model based on the Merck data set [32]. 

The Seetion entitled The BasiC ToolS Of Quantum Mechanics treats the fundamental postulates of quantum meehanies and several applieations to exaetly soluble model problems. These problems inelude the eonventional partiele-in-a-box (in one and more dimensions), rigid-rotor, harmonie oseillator, and one-eleetron hydrogenie atomie orbitals. The eoneept of the Bom-Oppenheimer separation of eleetronie and vibration-rotation motions is introdueed here. Moreover, the vibrational and rotational energies, states, and wavefunetions of diatomie, linear polyatomie and non-linear polyatomie moleeules are diseussed here at an introduetory level. This seetion also introduees the variational method and perturbation theory as tools that are used to deal with problems that ean not be solved exaetly. 

Before moving deeper into understanding what quantum mechanics means, it is useful to learn how the wavefunctions E are found by applying the basic equation of quantum mechanics, the Schrodinger equation, to a few exactly soluble model problems. Knowing the solutions to these easy yet chemically very relevant models will then facilitate learning more of the details about the structure of quantum mechanics because these model cases can be used as concrete examples. ... 

Thus far, exaetly soluble model problems that represent one or more aspeets of an atom or moleeule s quantum-state strueture have been introdueed and solved. For example, eleetronie motion in polyenes was modeled by a partiele-in-a-box. The harmonie oseillator and rigid rotor were introdueed to model vibrational and rotational motion of a diatomie moleeule. 

Mono(cyclopentadienyl), or half-sandwich poly-oxo complexes are of interest as hydrocarbon-soluble models for oxide catalysts. The action of water on [Ta( j -C5Me5)(PMe3)2] yields the colourless [Ta4( j -C5Me5)407(0H)2] which has a tetranuclear butterfly core (Fig. 22.12c).( >... 

Delaney also indirectly introduced a AGf expression in his solubility model ESOL [14] ... 

Filippi, C., C. J. Umrigar, and M. Taut. 1994. Comparison of exact and approximate density functionals for an exactly soluble models. J. Chem. Phys. 100, 1290. 

The novel L-lysine modified cross-linked chitosan resin containing imine linkers [15] has been studied by the 13C CP MAS spectroscopy.31 However, as some ambiguous results were obtained and the resin was insoluble, instead of the resin a soluble model compound, derivative of chitosan oligosaccharide, has been obtained and investigated. 

Ruelle, P., Kesselring, U. W., Prediction of the aqueous solubility of proton-acceptor oxygen-containing compounds by the mobile order solubility model, J. Chem. Soc.,... 

Demas J.N., DeGraff B.A., Xu W., Modeling of Luminescence Quenching-Based Sensors Comparison of Multisite And Nonlinear Gas Solubility Models, Anal. Chem. 1995 67 1377-1380. 

Plotz, P.H., and Rifai, A. (1982) Stable, soluble, model immune complexes made with a versatile multivalent affinity-labeling antigen. Biochemistry 21, 301. 

Chin, Y.P., Weber Jr., W.J., Voice, T.C. (1986) Determination of partition coefficient and water solubilities by reversed phase chromatography. II. Evaluation of partitioning and solubility models. Water Res. 20, 1443-1450. 

The kinetics of homogeneous reaction of several reactive dyes of the vinylsulphone type with methyl-a-D-glucoside (7.9), selected as a soluble model for cellulose, were studied in aqueous dioxan solution. The relative reactivities of the various hydroxy groups in the model compound were compared by n.m.r. spectroscopy and the reaction products were separated by a t.l.c. double-scanning method [38]. The only sites of reaction with the vinylsulphone system were the hydroxy groups located at the C4 and C6 positions [39,40]. 

The Role of Solubility Modeling and Crystallization in the Design of Active Pharmaceutical Ingredients... 

---