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Full-Text Articles in Physical Sciences and Mathematics
Nmr Spectroscopic Properties Of Nucleotides, And A New Method Of Numeric Calculation Of Raman Intensities For Organic Molecules, William R. Ehrhardt
Nmr Spectroscopic Properties Of Nucleotides, And A New Method Of Numeric Calculation Of Raman Intensities For Organic Molecules, William R. Ehrhardt
MSU Graduate Theses
General and accurate computational methodologies are currently lacking for large chemical systems. This is primarily due to the computational expense required to perform calculations on systems with one hundred or more atoms. Calculated spectroscopic properties could aid in the process of elucidating structural features of large biologically relevant molecules if accurate and inexpensive methods are developed. Towards this end the first steps were taken to design a general methodology for predicting NMR chemical shifts of large nucleic acid systems. It was found that HF and semi-empirical methods were not sufficient for optimization of nucleobases, and therefore larger nucleotide or nucleic …
Computational Study Of Lawesson’S Reagent Mediated Fluorenone Dimerization Forming 9,9’-Bifluorenylidene, Andrew Jourdan Eckelmann
Computational Study Of Lawesson’S Reagent Mediated Fluorenone Dimerization Forming 9,9’-Bifluorenylidene, Andrew Jourdan Eckelmann
MSU Graduate Theses
The ambition of this work is to start a path to the a priori rational design of high yield production for electron acceptors with finely tuned band gaps, from the comfort of an armchair. To this end, organic photovoltaics offer a cheap and sustainable means of manufacture using readily available materials and avoids the toxicity of some of the heavy metals used in first and second-generation solar cells such as cadmium. The microwave assisted Lawesson’s reagent mediated one-pot one-step solventless synthesis takes less than 3 minutes and results in an 84% yield of 9,9’-bifluorenylidene from two equivalents of fluorenone. While …