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121.
Markus Follmann Nils Griebenow Michael G. Hahn Ingo Hartung Franz‐Josef Mais Joachim Mittendorf Martina Schfer Hartmut Schirok Johannes‐Peter Stasch Friederike Stoll Alexander Straub Peter Jeschke Ralf Nauen Michael Edmund Beck Hans‐Wilhelm Engels Hans‐Georg Pirkl Reinhard Albers Rolf W. Albach Jens Krause Andreas Hoffmann Holger Casselmann Jeff Dormish 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2013,125(36):9503-9503
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A quantum mechanical treatment based on ab initio results for the 21-dimensional potential energy surface of malonaldehyde is extended to yield the rotational constants of the lowest two states of the hydrogen transfer motion. The approximate separation of rotation from internal motion by an Eckart type transformation allows one to use a restricted basis set involving not more than one quantum of excitation for the 20 small vibrations. The results agree with experiment on the apparent structural effects of tunnelling excitation and their dependence on isotopic substitution. In the case of asymmetrically substituted species, the extent of localization confirms qualitative estimates from observation. The second moments derived from the rotational constants indicate that the molecular extension is underestimated in the O···O direction and overestimated perpendicular to this direction within the molecular plane. The agreement with experiment is shown to improve significantly by correcting the equilibrium geometry but only marginally by varying further properties of the minimum energy path. 相似文献
126.
Rolf W. Berg 《应用光谱学评论》2018,53(6):503-515
The common substance Hydrohalite has a role to play in as diverse areas as Geology, Earth Climatology, Universe Cosmology, and Cryobiology. In this review, the occurrences under very different occasions are described. These relations are not commonly appreciated. During the work, we realized that there is yet an aspect that has been overlooked. Hydrohalite formed sometimes on icy roads resists common salt deicing procedures. Also, hydrohalite can be detected by rather simple Raman spectroscopy instrumentation. It means that it is possible to avoid accidents on icy roads in the following way: Common salt deicing trucks may be equipped with “artificial intelligence” based on a duel deicing system that switches between normal NaCl deicing and non-NaCl deicing based on Raman spectroscopy. The advantages are first of all less traffic accidents and lower environmental impact and corrosion from NaCl, but disadvantages are increased costs of investments and consumption of non-NaCl deicing agents. 相似文献
127.
Haichao Zhu Meihua Liu Haiyan Li Ting Guan Qi Zhang Yang Chen Yingxiang Liu Rolf R. Hartmann Lina Yin Qingzhong Hu 《中国化学快报》2021,32(7):2327-2332
Exorbitant aldosterone is closely associated with various severe diseases, including congestive heart failure and chronic kidney disease. As aldosterone synthase is the pivotal enzyme in aldosterone biosynthesis, its inhibition constitutes a promising treatment for these diseases. Via a structure-based approach, a series of pyridyl substituted 3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-ones were designed as inhibitors of aldosterone synthase. Six compounds (5j, 5l, 5m 5w, 5x and 5y) distinguished themselves with potent inhibition (IC50 <100 nmol/L) and high selectivity over homogenous 11β-hydroxylase. As the most promising compound, 5x exhibited an IC50 of 12 nmol/L and an excellent selectivity factor (SF) of 157, which are both superior to those of the reference fadrazole (IC50 = 21 nmol/L, SF = 7). Importantly, 5x showed no inhibition against steroidogenic CYP17, CYP19 and a panel of hepatic CYP enzymes indicating an outstanding safety profile. As it manifested satisfactory pharmacokinetic properties in rats, compound 5x was considered as a drug candidate for further development. 相似文献
128.
Rolf Appel Nikolaos Siabalis 《Phosphorus, sulfur, and silicon and the related elements》2013,188(3-4):273-274
Abstract Reactions of carbonyl cyclopentadienyl hydrides from molybdenum and tungsten with 1,4-diphosphabuta-1,3-diene yield metalla-diphospha-pentadiene with a metal-phosphorus-double bond. Metalla-diphosphapentadiene mit einer Metall-Phosphor-Doppelbindung werden durch Umsetzung von Carbonylcyclopentadienylhydriden des Molybdäns und Wolframs mit einem 1,4-Diphospha-buta-1,3-dien erhalten. 相似文献
129.
Rolf Appel Peter Schulte Falk Knoch 《Phosphorus, sulfur, and silicon and the related elements》2013,188(3-4):195-198
Abstract Two imino(bismethylene)phosphat-ions can be synthesized via reaction of phenylamino- and α-naphthylaminobismethylenephosphorane with n-butyllithium in tetrahydrofuran. Anions containing [sgrave]3λ6-bounded phosphorus are stabilized in the crystal with THF-solvated lithium-kations. Zwei Imino(bismethylen)phosphat-ionen werden durch Umsetzung des Phenylamino- und des α-Naphthylaminobismethylenphosphorans mit n-Butyllithium in Tetrahydrofuran erhalten. Die Anionen mit [sgrave]3λ6-gebundenem Phosphor werden im Kristall durch THF-solvatisierte Lithium-Kationen stabilisiert. 相似文献
130.
Dr. Jakov Ivkovic Dr. Shalinee Jha Dipl.-Ing. Christian Lembacher-Fadum Dipl.-Ing. Johannes Puschnig Dr. Prashant Kumar Dr. Viktoria Reithofer Prof. Dr. Karl Gruber Prof. Dr. Peter Macheroux Prof. Dr. Rolf Breinbauer 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(56):14108-14120
Dipeptidyl peptidase III (DPP3) is a ubiquitously expressed Zn-dependent protease, which plays an important role in regulating endogenous peptide hormones, such as enkephalins or angiotensins. In previous biophysical studies, it could be shown that substrate binding is driven by a large entropic contribution due to the release of water molecules from the closing binding cleft. Here, the design, synthesis and biophysical characterization of peptidomimetic inhibitors is reported, using for the first time an hydroxyethylene transition-state mimetic for a metalloprotease. Efficient routes for the synthesis of both stereoisomers of the pseudopeptide core were developed, which allowed the synthesis of peptidomimetic inhibitors mimicking the VVYPW-motif of tynorphin. The best inhibitors inhibit DPP3 in the low μM range. Biophysical characterization by means of ITC measurement and X-ray crystallography confirm the unusual entropy-driven mode of binding. Stability assays demonstrated the desired stability of these inhibitors, which efficiently inhibited DPP3 in mouse brain homogenate. 相似文献