Vibrational Spectra Conformational Stability And Ab Initio Calculations For N Propylamine And N Propylamine D2

A wonderfully successful NATO Advanced Study Institute on "Sulfur-Centered Reactive Intermediates in Chemistry and Biology" was held 18-30 June, 1989, at the Hotel Villa del Mare in Maratea, Italy. Despite the beautiful setting with mountains behind us and over looking the clear blue Mediterranean Sea under a cloudless sky (and with a private beach available), the lectures were extremely well attended. While some credit can go to the seriousness of the students, more must go to the calibre of speakers and the high quality of C. Chatgilialoglu, and Co-Director, Professor K. -D. their presentations. The Director, Dr. Asmus, are to be congratulated for putting together such an outstanding scientific program. Dr. Chatgilialoglu is also to be commended for arranging an equally stimulating social pro gram which included bus, train and boat trips to many local sites of interest. It was particularly fitting that a meeting on the chemistry and biochemistry of sulfur should be held in Italy since Italian chemists have made major contributions to our under standing of the organic chemistry of sulfur, including the chemistry of its reactive inter mediates. The early Italian interest in sulfur chemistry arose from the fact that Italy, or more specifically, Sicily, was a major world producer of sulfur prior to the development and exploitation of the Frasch process in Texas and Louisiana.

This Special Issue is one of the first for the new MDPI flagship journal Chemistry (ISSN 2624-8549) which has a broad remit for publishing original research in all areas of chemistry. The theme of this issue is Supramolecular Chemistry in the 3rd Millennium and I am sure that this topic will attract many exciting contributions. We chose this topic because it encompasses the unity of contemporary pluridisciplinary science, in which organic, inorganic, physical and theoretical chemists work together with molecular biologists and physicists to develop a systems-level understanding of molecular interactions. The description of supramolecular chemistry as 'chemistry beyond the molecule' (Jean-Marie Lehn, Nobel Lecture and Gautam R. Desiraju, Nature, 2001, 412, 397) addresses the wide variety of weak, non-covalent interactions that are the basis for the assembly of supramolecular architectures, molecular receptors and molecular recognition, programed molecular systems, dynamic combinatorial libraries, coordination networks and functional supramolecular materials. We welcome submissions from all disciplines involved in this exciting and evolving area of science.

Louis P. Hammett Mitchill Professor Emeritus of Chemistry, Columbia University My interest in linear free energy relationships began when, just out of graduate school, I read in 1924 the article by Bmnsted and Pedersen which for the first time reported the existence of such a relationship. That interest continues to be an active one and, to judge merely by the extensive biblio graphies contained in the present volume, it is widely shared. To my mind a particularly happy aspect of the existence of linear free energy relationships has been the proof it supplies that one need not suppose that the behavior of nature is hopelessly complicated merely because one cannot find a theoretical reason for supposing it to be otherwise. The effect of a substituent in an organic molecule on rate or equilibrium of reaction involves a fourfold difference between relatively large quantities, a situation which always makes for difficult theory. Yet systematic organic chemistry could hardly have existed were it not true that like changes in structure lead to like changes in reactivity. Linear free energy relationships constitute the quantitative specialisation of this fundamental principle, and they stand indeed more in the office of teacher to theory than in that of learner from it.

Chemical sensors are in high demand for applications as varied as water pollution detection, medical diagnostics, and battlefield air analysis. Designing the next generation of sensors requires an interdisciplinary approach. The book provides a critical analysis of new opportunities in sensor materials research that have been opened up with the use of combinatorial and high-throughput technologies, with emphasis on experimental techniques. For a view of component selection with a more computational perspective, readers may refer to the complementary volume of Integrated Analytical Systems edited by M. Ryan et al., entitled “Computational Methods for Sensor Material Selection”.

The field of nuclear magnetic resonance has experienced a number of spectacular developments during the last decade. Fourier transform methodology revolutionized signal acquisition capabilities. Superconducting magnets enhanced sensitivity and produced considerable improvement in spectral dispersion. In areas of new applicat ions, the life sciences particularly bene fited from these developments and probably saw the largest increase in usage. NMR imaging promises to offer a noninvasive alternative to X rays. High resolution is now achievable with solids, through magic angle spinning and cross polarization, so that the powers of NMR are applicable to previously intractable materials such as polymers, coal, and other geochemicals. The ease of obtaining relaxation times brought an important fourth variable, after the chemical shift, the coupling constant, and the rate constant, to the examination of structural and kinetic problems i~ all fields. Software development, particularly in the area of pulse sequences, created a host of useful tech niques, including difference decoupling and difference nuclear Overhauser effect spectra, multidimensional displays, signal enhancement (INEPT), coupling constant analysis for connectivity (INADEQUATE), and observation of specific structural classes such as only quaternary carbons. Finally, hardware development gave us access to the entire Periodic Table, to the particular advan tage of the inorganic and organometallic chemist. At the NATO Advanced Study Institute at Stirling, Scotland, the participants endeavored to examine all these advances, except imaging, from a multidisciplinary point of view.

This volume presents the contributions delivered at the "Josef-Loschmidt-Sympo sium," which took place in Vienna, June 25-27, 1995. The symposium was arranged to honor Josef Loschmidt one hundred years after his death (8 July 1895), to evaluate the sig nificance of his contributions to chemistry and physics from a modem point of view and to trace the development of scientific fields in which he had done pioneering work. Loschmidt is widely known for the first calculation of the size of molecules (1865/66), which also led to values for the number of molecules in unit gas volume and for the mass of molecules. With critical analyses of problems in statistical physics he made important contributions to the development of that field, "Loschmidt's paradoxon" continuing to be a point of departure for present day studies and discussions. For decades there was little awareness that Loschmidt was a pioneer in organic struc tural chemistry. Only in recent years has Loschmidt's first scientific publication "Chemis che Studien I", published in 1861, become more widely known and it is now recognized that with his ideas on the structure of organic molecules he was greatly ahead of the chemists of that time. The papers in these proceedings are arranged in three sections: l. Organic structural chemistry (Chapters 1-12). 2. Physics and physical chemistry (Chapters 13-26). 3. Loschmidt's biography, Loschmidt's world (Chapters 27-33).

The interdisciplinary field of Astrobiology constitutes a joint arena where provocative discoveries are coalescing concerning, e.g. the prevalence of exoplanets, the diversity and hardiness of life, and its increasingly likely chances for its emergence. Biologists, astrophysicists, biochemists, geoscientists and space scientists share this exciting mission of revealing the origin and commonality of life in the Universe. The members of the different disciplines are used to their own terminology and technical language. In the interdisciplinary environment many terms either have redundant meanings or are completely unfamiliar to members of other disciplines. The Encyclopedia of Astrobiology serves as the key to a common understanding. Each new or experienced researcher and graduate student in adjacent fields of astrobiology will appreciate this reference work in the quest to understand the big picture. The carefully selected group of active researchers contributing to this work and the expert field editors intend for their contributions, from an internationally comprehensive perspective, to accelerate the interdisciplinary advance of astrobiology.