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Introduction to Computational Chemistry Laboratory
Introduction to Computational Chemistry Laboratory

... the energy associated with bond stretching, bending, rotation and intermolecular forces, such as Van der Waals interactions and hydrogen bonding. All of the constants in these equations must be obtained from experimental data or an ab-initio calculation. In a molecular mechanics method, the database ...
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Click chemistry

In chemical synthesis, click chemistry is generating substances quickly and reliably by joining small units together. Click chemistry is not a single specific reaction, but describes a way of generating products that follows examples in nature, which also generates substances by joining small modular units. The term was coined by K. Barry Sharpless in 1998, and was first fully described by Sharpless, Hartmuth Kolb, and M.G. Finn of The Scripps Research Institute in 2001.A desirable click chemistry reaction would: be modular be wide in scope give very high chemical yields generate only inoffensive byproducts be stereospecific be physiologically stable exhibit a large thermodynamic driving force (> 84 kJ/mol) to favor a reaction with a single reaction product. A distinct exothermic reaction makes a reactant ""spring-loaded"". have high atom economy.The process would preferably: have simple reaction conditions use readily available starting materials and reagents use no solvent or use a solvent that is benign or easily removed (preferably water) provide simple product isolation by non-chromatographic methods (crystallisation or distillation)↑ 1.0 1.1 ↑
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