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Wang W Rusin O Xu X Kim KK Escobedo JO Fakayode SO Fletcher KA Lowry M Schowalter CM Lawrence CM Fronczek FR Warner IM Strongin RM 《Journal of the American Chemical Society》2005,127(45):15949-15958
At elevated levels, homocysteine (Hcy, 1) is a risk factor for cardiovascular diseases, Alzheimer's disease, neural tube defects, and osteoporosis. Both 1 and cysteine (Cys, 3) are linked to neurotoxicity. The biochemical mechanisms by which 1 and 3 are involved in disease states are relatively unclear. Herein, we describe simple methods for detecting either Hcy or Cys in the visible spectral region with the highest selectivity reported to date without using biochemical techniques or preparative separations. Simple methods and readily available reagents allow for the detection of Cys and Hcy in the range of their physiologically relevant levels. New HPLC postcolumn detection methods for biological thiols are reported. The potential biomedical relevance of the chemical mechanisms involved in the detection of 1 is described. 相似文献
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Boris Minaev Oleksandr Loboda Olav Vahtras Kenneth Ruud Hans Ågren 《Theoretical chemistry accounts》2004,111(2-6):168-175
We have calculated solvent effects on the zero-field splitting (ZFS) constants induced by electron spin–spin coupling (SSC) in the low-lying triplet states of azaaromatic molecules in solutions using multiconfiguration self-consistent-field wave functions and the polarizable continuum model. The second-order spin–orbit coupling (SOC) contribution to the splitting of the 3* states is found to be almost negligible, and the calculations therefore provide a good estimate of the ZFS parameters and their solvent dependence based only on the electron spin–spin coupling expectation values. The correlation between the shift in the ZFS and the phosphorescence frequency that has been observed in optically detected magnetic resonance experiments in low-temperature glasses is supported by our direct SSC calculations without taking SOC into account. This makes it possible to distinguish between the two theories that earlier were proposed to explain the inhomogeneous broadening of triplet state spectra, and discard the one that is exclusively based on the SOC-induced mixing of the singlet and triplet states.Contribution to the Jacopo Tomasi Honorary IssueAcknowledgments. This work was supported (B. M.) by the Swedish Royal Academy of Science (KVA). This work was also supported by the Norwegian Research Council through a grant of computer time from the Program for Supercomputing. We are grateful to B. Schimmelpfenning for his valuable assistance in the computations. 相似文献
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Sergey Holovach Dr. Kostiantyn P. Melnykov Artem Skreminskiy Maksym Herasymchuk Olha Tavlui Danylo Aloshyn Dr. Petro Borysko Prof. Dr. Alexander B. Rozhenko Prof. Dr. Sergey V. Ryabukhin Prof. Dr. Dmitriy M. Volochnyuk Prof. Dr. Oleksandr O. Grygorenko 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(19):e202200331
Physico-chemical properties important to drug discovery (pKa, LogP, and aqueous solubility), as well as metabolic stability, were studied for a series of functionalized gem-difluorinated cycloalkanes and compared to those of non-fluorinated and acyclic counterparts to evaluate the impact of the fluorination. It was found that the influence of the CF2 moiety on the acidity/basicity of the corresponding carboxylic acids and amines was defined by inductive the effect of the fluorine atoms and was nearly the same for acyclic and cyclic aliphatic compounds. Lipophilicity and aqueous solubility followed more complex trends and were affected by the position of the fluorine atoms, ring size, and even the nature of the functional group present; also, significant differences were found for the acyclic and cyclic series. Also, gem-difluorination either did not affect or slightly improved the metabolic stability of the corresponding model derivatives. The presented results can be used as a guide for rational drug design employing fluorine and establish the first chapter in a catalog of the key in vitro properties of fluorinated cycloalkanes. 相似文献
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Chemistry of Heterocyclic Compounds - Recent advances in chemistry of N-vinylazoles are surveyed in this microreview, including results published in the last decade. In particular, reactions... 相似文献
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Reactivity of [Ge9{Si(SiMe3)3}3]− Towards Transition‐Metal M2+ Cations: Coordination and Redox Chemistry 下载免费PDF全文
Dr. Oleksandr Kysliak Dr. Claudio Schrenk Prof. Dr. Andreas Schnepf 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(52):18787-18793
Recently the metalloid cluster compound [Ge9Hyp3]? ( 1 ; Hyp=Si(SiMe3)3) was oxidatively coupled by an iron(II) salt to give the largest metalloid Group 14 cluster [Ge18Hyp6]. Such redox chemistry is also possible with different transition metal (TM) salts TM2+ (TM=Fe, Co, Ni) to give the TM+ complexes [Fe(dppe)2][Ge9Hyp3] ( 3 ; dppe=1,2‐bis(diphenylphosphino)ethane), [Co(dppe)2][Ge9Hyp3] ( 4 ), [Ni(dppe)(Ge9Hyp3)] ( 5 ) and [Ni(dppe)2(Ge9Hyp3)]+ ( 6 ). Such a redox reaction does not proceed for Mn, for which a salt metathesis gives the first open shell [Hyp3Ge9‐M‐Ge9Hyp3] cluster ( 2 ; M=Mn). The bonding of the transition metal atom to 1 is also possible for Ni (e.g., compound 6 ), in which one or even two nickel atoms can bind to 1 . In contrast to this in case of the Fe and Co compounds 3 and 4 , respectively, the transition‐metal atom is not bound to the Ge9 core of 1 . The synthesis and the experimentally determined structures of 2 – 6 are presented. Additionally the bonding within 2 – 6 is analyzed and discussed with the aid of EPR measurements and quantum chemical calculations. 相似文献
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Dyachenko Alla Ischenko Olena Diyuk Vitaliy Goncharuk Olena Borysenko Mykola Mischanchuk Oleksandr Zakharova Tetiana Pryhunova Olha Sternik Dariush Lisnyak Vladyslav 《Research on Chemical Intermediates》2022,48(6):2607-2625
Research on Chemical Intermediates - Oxide Ni(80)Fe(20)/SiO2, Co(93)Fe(7)/SiO2, and Ni(19)Co(77)Fe(4)/SiO2 nanocomposites (NCs) were prepared using highly dispersed silica. It was modified by... 相似文献
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Oleksandr Trotsenko Yuri Roiter Sergiy Minko 《Journal of polymer science. Part A, Polymer chemistry》2010,48(14):1623-1627
In this article, we compare structures of protonated poly(2-vinylpyridine) globules (2D compact coils on the surface) adsorbed on the mica surface from aqueous solution when the shrinking is brought about either by discharging the molecules at an elevated pH or by adding monovalent and polyvalent salts. We study the structure of the PE coils using in situ atomic force microscopy experiments in aqueous solutions in a liquid cell. The abrupt coil-to-globule transition caused by pH changes and the discharge of polymer chains resulted in compact globules. If the pH corresponding to extended coil conformation remains unchanged, the coil shrinks due to the added salt. The size of the globule in the latter case corresponds to the unperturbed dimension of the polymer coil. There is no essential difference in the dimensions of the globules as obtained in the presence of monovalent and multivalent counterions for the studied ionic strength. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 48: 1623–1627, 2010 相似文献