红外光谱法在双亲性化合物水溶液体系研究中的应用

浓度，温度，压力，体系组分及不同分子间相互作用等因素对双亲性化合物分子在水溶液体系中的聚集状态及相变过程均有影响。本文综述了富里叶变换红外光谱方法在这一研究领域内应用十余年间的研究进展。     

Is planarity of pyridin-2-yl- and pyrazin-2-yl-formamide thiosemicarbazones related to their tuberculostatic activity? X-ray structures of two pyrazine-2-carboxamide-N′-carbonothioyl-hydrazones

Crystal structures of two title compounds and several their relatives known earlier reveal conservative and characteristic features, which may be related to their tuberculostatic activity. The molecules are predominantly planar due to conjugation through five successive bonds in the zwitterionic fragment S⁻–C(sp²)–N–NH⁺–C(sp²)–NH₂ and intramolecular hydrogen bonds, which prevent rotation of the adjacent pyrazine (or pyridine) ring. It has been suggested that in spatial sense such planar molecules resemble acridines intercalating with nucleic acids and that similar process may be responsible for tuberculostatic activity of the title pyrazine-2-carboxamide-N′-carbonothioyl-hydrazones.     

Controlling the self-assembly of a deoxiguaninosine on mica

We report a tapping mode scanning force microscopy investigation on the growth from solutions of a lipophilic deoxiguanosine derivative on the basal plane of a muscovite mica surface. By varying the chemical composition of the substrate surface it is possible to drive the self-assembly towards either layered thin films, which are very likely to consist of guanosine quartets, or nanoribbons, comprising hydrogen bonded networks. Both these two architectures, which are peculiar to the guanine base itself, are of notable importance for the fabrication of molecular nanowires. Moreover, the first arrangement provides evidence that the guanosine is able to behave as ionophore, thus, suggesting its utilization in the development of solid-state ion selective sensors.     

Synthesis,Structure, and Optical Properties of Terminally Sulfur‐Functionalized Core‐Substituted Naphthalene‐Bisimide Dyes

The synthesis, characterization, and optical properties of a series of new 2,6‐disubstituted naphthalene‐bisimide dyes as molecular rods comprising terminal AcS groups is reported. The first series of dyes ( 1 – 3 ), comprising phenylhetero (Ph‐X) core substituents, cover a broad range of the VIS spectrum, ranging from yellow ( 2 ) over red ( 3 ) to blue ( 1 ). The second series of dyes contains benzylhetero (Bn‐X) core substituents ( 4 – 7 ). For the same heteroatom connecting the substituent to the naphthalene core, both series were found to display comparable colors. For the second series, the colors were blue ( 4 ), red ( 5 ), and violet ( 6, 7 ). The Ph‐X‐substituted dyes 1 – 3 are nonfluorescent, in contrast to the Bn‐X‐substituted compounds 4 – 7 . This rich variety of optical features that can be adjusted by rather small alterations of the core substituents makes these structurally very comparable molecular rods ideal candidates for optically triggered molecular‐transport investigations. Also, thanks to the terminal AcS groups, these compounds can be placed between nobel‐metal electrodes for optically triggered transport experiments.     

由NO分子从头计算结果和紫外光电子能谱确定NO的分子结构

对于NO分子轨道的能级次序现有两种不同的说法,不少人根据NO与O_2~+是等电子体,由O_2~+分子的能级次序确定NO分子组态。本文用NO和O_2~(+)从头计算结果以及NO的紫外光电子能谱相结合的方法说明NO的5σ轨道是弱成键轨道,5σ的轨道能稍高于1π轨道能,也就是说NO的能级次序是与N_2分子相同的;NO与O_2~+虽是等电子体,但是能级次序并不相同,因此由O_2~+的能级次序确定NO分子的电子组态是不妥的。     

Fullerenes分子的键构规则

Fullerenes分子是科学家在研究碳原子簇过程中发现的一类崭新的有机分子,简单情形是C_(60)。Fullerenes及其衍生物为碳化学打开了—个广阔天地,同时也为固体物理学提供了一个新的研究领域。它还将为材料科学带来新的机会。尽管化学家和物理学家为这类新奇的原子簇勾画了许多理论图象,但关于其键构的—般性规则的研究仍然太少。本文将在     

RNA Methylation m6A: A New Code and Drug Target?

The m⁶A‐RNA modification is a dynamic and reversible process, which has emerged as a new RNA code for the regulation of gene expression. The functional network of methyltransferases (writers), demethylases (erasers), and binding proteins (readers) modulate the level of m⁶A modification. Dysfunction of RNA methylation has been associated with various fundamental biological processes and human diseases. Herein, we briefly introduce an understanding‐enabled manipulation on m⁶A‐RNA modification with an emphasis on the use of small‐molecule intervention.      

An investigation of the aggregation and water-air interfacial behaviour of a cationic tentacle molecule

The aggregation and air-water interface properties of a three-legged tentacle molecule tris (11-pyridinium undec-1-yl)benzene-1, 3, 5-tricarboxylate tribromide have been investigated by measurement of the molar conductance, , and equilibrium surface tensin,, over a wide range of bulk concentration (8×10^–6 – 0.3 M). In contrast to the single chain analogue, dodecyl pyridinium bromide, DDPB, the tentacle species shows no evidence for a conventional micellar transition in solutions up to 100 fold more concentrated than the critical micelle concentration of DDPB, though aggregation of small numbers of molecules cannot be excluded. The conductance behaviour suggests the occurrence of ion-pair (or higher) equilibria, which are likely to complicate the interpretation of the data. Also, in contrast to a previous tentacle molecule described in the literature, the present species is significantly surface active, and in the high concentration limit reduces to <30 mNm^–1, significantly lower than the values obtained for simple ionic amphiphiles. In this region the tentacle species seems to stand like a tripod at the water-air interface with both its hydrocarbon legs and its aromatic body lifted clear of the water surface. At much lower concentrations two small plateau regions in are apparent ( 60 and 52 mNm^–1). Here, the tentacle molecule occupies a much larger surface area, and seems to adopt a crab-like crouch with its aromatic body and polar ester substituents lowered into the water surface.     

Analytical assays based on detecting conformational changes of single molecules.

One common strategy for the detection of biomolecules is labeling either the target itself or an antibody that binds to it. Herein, a different approach, based on detecting the conformational change of a probe molecule induced by binding of the target is discussed. That is, what is being detected is not the presence of the target or the probe, but the conformational change of the probe. Recently, a single-molecule sensor has been developed that exploits this mechanism to detect hybridization of a single DNA oligomer to a DNA probe, as well as specific binding of a single protein to a DNA probe. Biomolecular recognition often involves large conformational changes of the molecules involved, and therefore this strategy may be applicable to other assays.     

In situ spectroscopic characterization of rectifying molecular monolayers self-assembled on gold.

We report visible, Raman, and infrared spectra of self-assembled monolayers (SAMs) formed by the donor-(pi-bridge)-acceptor chromophore, Z-beta-[N-(omega-acetylthioalkyl)-4-quinolinium]-alpha-cyano-4-styryldicyanomethanide (CH3CO-S-CnH2n-Q3CNQ where n=8, 10), on gold-coated substrates. The data are compared with the spectra collected for the same compound in solution and in the solid state, and with those obtained for a Langmuir-Blodgett (LB) monolayer of C16H33-Q3CNQ deposited on gold. Spectral analysis confirms that in solution, in the solid state and in the LB film the chromophore has a zwitterionic (D+-pi-A-) ground state. At variance with this well-known result, our data show that in SAMs deposited on gold the chromophore has a more neutral, quinoid ground state. We relate this difference to the different packing of the molecules in the two different films: in SAMs in fact the chromophores stand almost vertical with respect to the substrate, whereas in LB films they make an angle of about 45 degrees. The Q3CNQ molecule is a well-known molecular rectifier, and for SAMs we were able to check the direction of electron flow at forward bias on the same samples that have been characterized spectroscopically, shedding light on the rectification mechanism.