Quantum chemical characterization

J. Cornil, I. Gueli, A. Dkhissi, J.C. Sancho-Garcia, E. Hennebicq, J.P. Calbert, V. Lemaur, D. Beljonne, and J.L. Bredas, Electronic and optical properties of polyfluorene and fluorene-based copolymers a quantum-chemical characterization, J. Chem. Phys., 118 6615-6623, 2003. 

NMR and Quantum Chemical Characterization of Silicon-Substituted Carbocations... 

Shinoda, S., Saito, Y. Quantum-chemical characterization of metal ions for the Wacker-type reactions. J. Mol. Catai. 1977, 2, 369-377. 

Quantum Chemical Characterization. Calculations have been performed using model compounds to determine the stability of framework boron (46-48). Due to the lengthy (hence costly) calculations involved, cluster sizes used for the calculations are usually small, involving as few as 6 to 16 atoms. The results obtained however, were consistent with experimental characterization data. 

Cornil, J., et al. 1998. Influence of interchain interactions on the absorption and luminescence of conjugated oligomers and polymers A quantum-chemical characterization. / Am Chem Soc 120 1289. 

Kuhnel K, Derat E, Temer J, Shaik S, Schlichting I (2007) Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes. Proc Natl Acad Sci U S A 104 99-104... 

THE SjAr MECHANISM QUANTUM CHEMICAL CHARACTERIZATION IN GAS PHASE AND SOLUTION... 

Odoh SO, Cramer CJ, Trahlar DG, Gagliardi L Quantum-chemical characterization of the properties and reactivities of metal-organic fiameworks, Chem Rev 115(12) 6051-6111, 2015. 

The calculation of theoretical rate constants for gas-phase chemical reactions involved in atmospheric chemistry is a subject of great interest. Theoretical kinetic methodologies utilize the quantum chemical characterization of the stationary points along the PES of a reaction to calculate the rate constants and product distributions. These methods allow for the elucidation of rate constants over the temperature and pressure range in the atmosphere. Various theoretical methods are available for rate constant calculations. Here, we focus on transition state theory (TST) and its variants to calculate the reaction rate constants. 

In this chapter we are going to summarize recent quantum-chemical studies on the interactions of complexes of nucleic acid bases. Interactions of bases substantially influence structure and function of nucleic acids, and their comprehensive quantum chemical characterization represents one of the most successful applications of quantum chemistry to biomolecules so far. The review starts with a brief summary of published papers, then it continues by describing the most important methodological aspects of the calculations, and finally summarizes selected recent results obtained in the laboratories of the authors. 

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