Boraheterocycles via cyclic hydroboration

The cyclic hydroboration of dienes and polyenes provides a valuable route to organoborane heterocycles. Many of these provide interesting new organic structures for study. Some of these derivatives have proven to be highly useful new reagents for organic synthesis. Finally, the ready conversion of such organoboranes to other organic derivatives provides a valuable new means for achieving stereochemical control in synthesis and in providing a versatile new route to carbon ring derivatives.     

Two-photon spectroscopy in the gas phase: first excited state of naphthalene, 1B3u

Molecular two-photon spectroscopy is promising to be a new tool for finding otherwise forbidden spectroscopic transitions. Work in the gas phase is particularly important for a study of vibronic two-photon states. The proof of such a new method, at least in part, must be based on its ability to make new assignments. Benzene has up to now been the first, and only example for new assignments. We now present naphthalene as a second system for this new technique. Assignments of new states are presented and based on a spectrum at a pressure of only 70 mtorr. The analysis makes use of rotational structure, polarization behavior and hot band information. We assign not only six new fundamentals in the first excited singlet state ¹B_3u but also fix some ground state assignments, which were ambiguous in the IR spectrum.     

Sequence-selective DNA recognition: natural products and nature's lessons

Biologically active, therapeutically useful, DNA binding natural products continue to reveal new paradigms for sequence-selective recognition, to enlist beautiful mechanisms of in situ activation for DNA modification, to define new therapeutic targets, to exploit new mechanisms to achieve cellular selectivity, and to provide a rich source of new drugs. These attributes arise in compact structures of complex integrated function.     

电负性标度与电子亲和能的规律性研究I. 价电子的平均核势

本文将价电子的轨道平均半径~n~l(n、l为轨道的主量子数和角量子数)引入电负性函数中,并采取与常规方法不同的方式确定有效核电荷数Z'。在此基础上,提出新的电负性标度-Z'/~n~l。该标度与Mulliken电负性有良好的线性关系,与Pauling电负性有大体上一致的周期性变化趋势。新标度有一定的物理含义,它代表价电子的平均核势,并且完全可由理论计算得到。     

理科背景下新工科人才培养的思考——以南开大学“新能源科学与工程”探索为例

At present, a new round of scientific and technological revolution and industrial transformation is accelerating, which has put forward higher requirements for the discipline of new energy science and engineering with typical interdisciplinary characteristics. On the background of emerging engineering education, the "new energy science and engineering" discipline is building at Nankai University to cater for the development of renewable energy and to explore the strategies of talent cultivation. The models for talent training, settings of new curriculum system, and forms of teaching practice are presented. The goal is to promote the extension of applied science towards engineering and to foster the cultivation of talents in the new energy field with broad interdisciplinary science-technology horizon and strong practical ability.     

Perspectives for microelectrode arrays for biosensing and membrane electroporation

Electrochemical microelectrode devices are among the great challenges for bioelectrochemistry, cell biology and recently also for biomedical research and new clinical electrotherapies. Two representative cases in cell biology and medical research for new trends in the technical devices are selected, heading at new diagnostic and therapeutic clinical applications. One example is from the field of biosensing cholinergic neurotransmitter substances by the nicotinic acetylcholine receptor (AcChoR) in solid-supported lipid bilayer membrane and the other one refers to new developments of electrode systems for the electrochemical delivery of drugs and genes to biological cell aggregates and tissue by the powerful method of membrane electroporation. In both cases addressed to, the new developments include the use of electrical feedback control of electrode arrays for biosensing processes as well as for the extent and duration of tissue electroporation. In line with the impressive advances in medical microsurgery, where increasingly smaller organ targets become accessible, microelectrode systems have become a continuous technical challenge for bioanalytical purposes and, as discussed here in some detail, for the new field of the electroporative delivery of effector substances like drugs and genes, using miniaturized electrochemical electrode arrays.     

A new three-parameter cubic equation of state for calculation physical properties and vapor–liquid equilibria

A new three-parameter cubic equation of state is presented by combination of a modified attractive term and van der Waals repulsive expression. Also a new alpha function for the attractive parameter of the new EOS is proposed. The new coefficients of alpha function and the other parameters of the attractive term are adjusted using the data of the saturated vapor pressure and liquid density of almost 60 pure compounds including heavy hydrocarbons. The new EOS is adopted for prediction of the various thermophysical properties of pure compounds such as saturated and supercritical volume, enthalpy of vaporization, compressibility factor, heat capacity and sound velocity. Following successful application of the new EOS for the pure components, using vdW one-fluid mixing rules, the new EOSs are applied to prediction of the bubble pressure and vapor mole fraction of the several binary and ternary mixtures. The accuracy of the new EOS for phase equilibrium calculation is demonstrated by comparison of the results of the present EOSs with the PT, PR, GPR and SRK cubic EOSs.     

金属和试剂分别过量时测定不同配合物组成的新方法

金属和试剂分别过量时测定不同配合物组成的新方法何锡文,唐志新,张贵珠,杨万龙,于贵英,史慧明（南开大学化学系,天津,３０００７１）关键词配合物组成,穷举法,光度分析本文用穷举法推导了一种新的数学模型,该法不需要假定配合比,就能测定当试剂和金属分别过量...     

Synthesis of 1H-indazole: a combination of experimental and theoretical studies

A new practical synthesis of 1H-indazole is presented. A previous mechanism for the cyclization step is proved to be nonfeasible and a hydrogen bond propelled mechanism is proposed. The new mechanism is suitable for similar cyclization, and a new reaction is predicted.     

Thermal Analysis,Microcalorimetry and Combined Techniques for the Study of Pharmaceuticals

Modern thermal analysis, microcalorimetry and new emerging combined techniques which deliver calorimetric, microscopic and spectroscopic data offer a powerful analytical battery for the study of pharmaceuticals. These techniques are very useful in all steps of development of new drug products as well as methods for quality control in production. The characterization of raw materials enables to understand the relationships between polymorphs, solvates and hydrates and to choose the proper development of new drug products with very small amount of material in a very short time. Information on stability, purity is valuable for new entities as well as for marketed drug substances from different suppliers. Excipients which vary from single organic or inorganic entity to complexes matrixes or polymers need to be characterized and properly controlled. The thermodynamic phase-diagrams are the basis of the studies of drug-excipients interactions. They are very useful for the development of new delivery systems. A great number of new formulations need proper knowledge of the behaviour of the glass transition temperature of the components. Semi-liquid systems, interactions in aqueous media are also successfully studied by these techniques. This revised version was published online in August 2006 with corrections to the Cover Date.     

Drug Design: Where We Are and Future Prospects

Medicinal chemistry is facing new challenges in approaching precision medicine. Several powerful new tools or improvements of already used tools are now available to medicinal chemists to help in the process of drug discovery, from a hit molecule to a clinically used drug. Among the new tools, the possibility of considering folding intermediates or the catalytic process of a protein as a target for discovering new hits has emerged. In addition, machine learning is a new valuable approach helping medicinal chemists to discover new hits. Other abilities, ranging from the better understanding of the time evolution of biochemical processes to the comprehension of the biological meaning of the data originated from genetic analyses, are on their way to progress further in the drug discovery field toward improved patient care. In this sense, the new approaches to the delivery of drugs targeted to the central nervous system, together with the advancements in understanding the metabolic pathways for a growing number of drugs and relating them to the genetic characteristics of patients, constitute important progress in the field.     

A new embedded 5(3) pair of modified Runge–Kutta–Nyström methods for the numerical solution of the Schrödinger equation

A new embedded 5(3) pair of modified Runge–Kutta–Nyström methods for the numerical solution of the Schrödinger equation is developed in this paper. The asymptotic expressions of the principal local truncation errors for large energies are obtained. We apply the new fifth-order method to the resonance problem, and apply the new embedded 5(3) pair to elastic scattering phase-shift problem. The numerical results show good numerical performance of the new embedded pair and the fifth-order method.     

A nontransmetalation reaction pathway for anionic four-electron donor-based palladacycle-catalyzed addition reactions of arylborons with aldehydes

A nontransmetalation reaction pathway for anionic four-electron donor-based (Type I) palladacycle-catalyzed addition reactions of arylborons with aldehydes is described. This new reaction pathway offers new catalysis opportunities for Type I palladacycle-catalyzed addition reactions such as the exceptionally low catalyst loading catalysis, with the catalyst loading as low as 0.0005 mol %. This new pathway may be applicable for other transition metal-catalyzed addition reactions and might lead to the development of new reactions including sequential/tandem reactions.     

Improvement of scale factors for harmonic vibrational frequency calculations using new polarization functions

Density functional calculations were carried to improve the calculated CO vibrational frequencies for transition metal carbonyls. Two types of density functionals were studied, hybrid and generalized‐gradient methods. Using the simplex optimization method, new polarization functions for C and O atoms were obtained. With these new optimized functions, new scaling factors were obtained. The results reveal that, with the new polarization functions, the agreement between the calculated and the experimental values improves considerably. In general, the new scaling factors are very close to unit, with standard uncertainties close to ±0.006 cm^?1. The use of the new polarization functions allows more precise calculations of the transition metal carbonyl CO vibrational frequencies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

Reversing the discovery paradigm: a new approach to the combinatorial discovery of fluorescent chemosensors

We report here a new approach to the discovery of fluorescent chemosensors in which a new signaling mechanism allows a core fluorophore to be used in a combinatorial search for new binding events, thus reversing the reigning discovery paradigm.     

An efficient lactamization of fimbrolides to novel 1,5-dihydropyrrol-2-ones

A new versatile method for the conversion of fimbrolides to the corresponding novel dihydropyrrol-2-ones is described. This new efficient lactamization protocol has the advantage of higher yields and can be used for the synthesis of a series of new dihydropyrrol-2-ones with interesting anti-bacterial properties.     

Bacterial protein secretion — a target for new antibiotics?

The heavy use of antibiotics over recent decades has resulted in widespread resistance of bacteria to many drugs. Overcoming resistance requires new approaches to antibiotic development, including the exploitation of new targets in the bacterial cell. Protein secretion is essential for bacterial cell growth and virulence, so it could be a suitable target for new therapeutic agents.     

Opportunities in the industrial biobased products industry

Approximately 89 million metric to forganic chemicals and lubricants, the majority of which are fossil based, are produced annually in the United States. The development of new industrial bioproducts, for production in stand-alone facilities or biorefineries, has the potential to reduce our dependence on imported oil and improve energy security. Advances in biotechnology are enabling the optimization of feedstock composition and agronomic characteristics and the development of new and improved fermentation organisms for conversion of biomass to new end products or intermediates. This article reviews recent biotechnology efforts to develop new industrial bioproducts and improve renewable feedstocks and key market opportunities.     

A completely normalized quasi-chemical theory

A new normalization displacement function is introduced in the maximum term of the canonical partition function of the quasi-chemical theory to provide with a transition between the normalization for total disorder and the normalization for total order. The new displacement function combines Wang's normalization factor for total order with the normalization factor introduced by Guggenheim for total disorder, i.e., the partition function of the unperturbed system and the combinatorial term for the number of random contacts of the segments in the mixture. As the new function uses only previously proposed terms, there is very minor new algebra required. The possibility of using different normalization fundtions is discussed.