Simulation of DNMR spectra using propagator formalism and Monte Carlo method.
A new program-ProMoCS-is presented for the simulation of dynamic nuclear magnetic resonance spectra. Its algorithm is based on the Monte Carlo method as the one of the previously introduced MC-DNMR but the theory of ProMoCS is explained by using the statistical approach of propagator formalism. Our new program is suitable for the calculation of dynamic NMR spectra of spin systems up to 12 1/2 spin nuclei, several conformers and any type of exchange between them. Mutual exchange of coupled spins can be simulated as well. While it keeps the main advantage of the Monte Carlo based method: calculation with significantly smaller matrices as compared with programs based on the simulation of the average density matrix, the maximum number of nuclei is increased significantly. Thus spectra of such systems can be simulated that was impossible previously.
Szalay
Zsófia
Z
Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University, H-1518 Budapest 112. Pf: 32, Hungary.
Rohonczy
János
J
D000465:Algorithms; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D015233:Models, Statistical; D009010:Monte Carlo Method; D012984:Software