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91.
Sherif El-Basil Gani Jashari Jan V. Knop Nenad Trinajstić 《Monatshefte für Chemie / Chemical Monthly》1984,115(11):1299-1312
The reduced graph model, when used in conjunction with the search trees method, provides a novel combinatorial procedure for the enumeration and generation ofKekulé structures. The procedure is suited for large benzenoid hydrocarbons consisting of cata- and thin peri-condensed parts.
Zur Anwendung des Reduced Graph Model im Zusammenhang mit Search Trees zur Ermittlung der Anzahl möglicherKekulé-Strukturen
Zusammenfassung Das Modell erlaubt mit der im Titel genannten Kombination eine neuartige Methode zur Ermittlung und Generierung vonKekulé-Strukturen. Das Verfahren ist für große benzoide Kohlenwasserstoffe geeignet, die aus cata- und (dünnen) peri-kondensierten Teilstrukturen bestehen.相似文献
92.
The perfect matching vector and forcing and the Kekulé-vector of cata-benzenoids are defined. Two theorems are given which
set the sufficient and necessary conditions for HKZ-vector (Harary et al. J Math Chem 6:295, 1991) and Kekulé-vector in cata-benzenoids.
Additional two theorems are obtained which give sharp bounds for the modules of HKZ- and Kekulé vectors.
Dedicated to Professor Tadeusz Marek Krygowski on the happy occasion of his 70th birthday. 相似文献
93.
Pentaazadienido Complexes of Zinc, Cadmium, and Mercury. The Crystal Structure of [Cd(EtOC6H4-N5-C6H4OEt)2(py)2] and [Hg(tol-N5-tol)2(py)] The pentaazadienido complexes [M(EtOC6H4N5C6H4OEt)2] (M = Zn ( 1 ), Cd ( 2 )) are formed by the reaction of [M(NH3)4]2+ with [EtOC6H4N5C6H4OEt]? in aqueous ammonia. 2 crystallizes from pyridine as [Cd(EtOC6H4N5C6H4OEt)2py2] ( 3 ) with the triclinic space group P1 and a = 937.2(2); b = 1422.7(2); c = 2085.5(2) pm; α = 75.28(1)°; β = 94.74(1)°; γ = 99.75(1)°; Z = 2. The central Cd2+ ion of 3 exhibits an octahedral coordination by two pyridine ligands in cis arrangement and two (N1, N3)-2+ chelating pentaazadienide ions. The reaction of [HgI4]2 with the 1,5-di(tolyl)pentaazadienide anion in aqueous ammonia affords [Hg(p-tol-N5-tol)2] ( 4 ), which crystallizes from pyridine in form of [Hg(tol-N5-tol)2py] ( 5 ) with the space group P1 and a = 1176.2(4); b = 1203.1(3); c = 1295.6(5) pm; α = 100.77(3)°; β = 110.08(3)°; γ = 94.29(2)°; Z = 2. In 5 the Hg2+ cation is threefold coordinated by two monodentate (N3)-η1 pentaazadienid anions and one pyridine ligand. Within the N5 chains of the pentaazadienid anions of 3 and 5 localized N? N double bonds are found in the positions N1? N2 and N4? N5 with distances between 125 and 129 pm. 相似文献
94.
Fast folding and comparison of RNA secondary structures 总被引:40,自引:0,他引:40
I. L. Hofacker W. Fontana P. F. Stadler L. S. Bonhoeffer M. Tacker P. Schuster 《Monatshefte für Chemie / Chemical Monthly》1994,125(2):167-188
Summary Computer codes for computation and comparison of RNA secondary structures, the Vienna RNA package, are presented, that are based on dynamic programming algorithms and aim at predictions of structures with minimum free energies as well as at computations of the equilibrium partition functions and base pairing probabilities.An efficient heuristic for the inverse folding problem of RNA is introduced. In addition we present compact and efficient programs for the comparison of RNA secondary structures based on tree editing and alignment.All computer codes are written in ANSI C. They include implementations of modified algorithms on parallel computers with distributed memory. Performance analysis carried out on an Intel Hypercube shows that parallel computing becomes gradually more and more efficient the longer the sequences are.
Schnelle Faltung und Vergleich von Sekundärstrukturen von RNA
Zusammenfassung Die im Vienna RNA package enthaltenen Computer Programme für die Berechnung und den Vergleich von RNA Sekundärstrukturen werden präsentiert. Ihren Kern bilden Algorithmen zur Vorhersage von Strukturen minimaler Energie sowie zur Berechnung von Zustandssumme und Basenpaarungswahrscheinlichkeiten mittels dynamischer Programmierung.Ein effizienter heuristischer Algorithmus für das inverse Faltungsproblem wird vorgestellt. Darüberhinaus präsentieren wir kompakte und effiziente Programme zum Vergleich von RNA Sekundärstrukturen durch Baum-Editierung und Alignierung.Alle Programme sind in ANSI C geschrieben, darunter auch eine Implementation des Faltungs-algorithmus für Parallelrechner mit verteiltem Speicher. Wie Tests auf einem Intel Hypercube zeigen, wird das Parallelrechnen umso effizienter je länger die Sequenzen sind.相似文献
95.
Dynamical Behaviour of Linear Molecular Anions in the Hydrogensulfides of Sodium, Potassium and Rubidium: Differential Scanning Calorimetry, X-ray and Neutron Diffraction Hydrogensulfides of the alkali metals M ? Na, K, Rb were prepared in autoclaves by the reaction of the corresponding metals with H2S and D2S, respectively, in the temperature range from 50°C to 150°C. Differential scanning calorimetry, X-ray and neutron diffraction methods reveal that both, the HS?-and DS?-compounds occur in three crystalline modifications with HT ? high-, MT ? medium- and LT ? low-temperature form: The temperatures and enthalpies for the changes of modifications of the H- and D-compounds are given and the atomic arrangements revealed mainly by neutron diffraction data are discussed, in relation to, for example, size of cations. 相似文献
96.
Christopher T Burns 《Journal of organometallic chemistry》2003,683(1):240-248
The reaction of (hexyl)HC(mim)2 (1, mim=N-methyl-imidazol-2-yl) with (cod)PdMeCl in C6H6 yields {(hexyl)HC(mim)2}Pd(Me)Cl (3). The photochemical reaction of 3 with CH2Cl2 at 23 °C in ambient room light yields {(hexyl)HC(mim)2}Pd(CHCl2)Cl (4). It is proposed that this reaction proceeds by homolytic scission of the PdMe bond of 3. 相似文献
97.
Roland Wilberger Holger Piotrowski Marcus Warchhold Ingo‐Peter Lorenz 《无机化学与普通化学杂志》2003,629(14):2485-2492
Novel Neutral and Cationic Mono‐Aziridine Complexes of the Type [CpMn(CO)2Az], [CpCr(NO)2Az]+, and [(Ph3P)(CO)4ReAz]+ via CO‐, Hydride‐, and Chloride‐Elimination Reactions The monoaziridine complexes 1 — 5 are obtained by three differently induced substitution reactions. The photolytically induced CO substitution reaction of [CpMn(CO)3] with 2, 2‐dimethylaziridine leads to the neutral N‐coordinate aziridine complex [Cp(CO)2Mn{$\overline{N(H)CMe2C}$ H2}] ( 1 ). The protonation of [(Ph3P)(CO)4ReH] with CF3SO3H and consecutive treatment with 2, 2‐dimethylaziridine or 2‐ethylaziridine gives the salt‐like aziridine complexes [(Ph3P)(CO)4Re{$\overline{N(H)CMe2C}$ H2}](CF3SO3) ( 2 ) or [(Ph3P)(CO)4Re{ H2}](CF3SO3) ( 3 ) by hydride elimination reactions. The like‐wise salt‐like complexes [Cp(NO)2Cr{$\overline{N(H)CMe2C}$ H2}](BF4) ( 4 ) and [Cp(NO)2Cr{ H2}](CF3SO3) ( 5 ) are synthesized from [CpCr(NO)2Cl] by chloride elimination with AgX (X = BF4, CF3SO3) in the presence of 2, 2‐dimethylaziridine or 2‐ethylaziridine, respectively. As a result of X‐ray structure analyses, the metal atoms are trigonal pyramidally ( 1, 4, 5 ) or octahedrally ( 2, 3 , cis‐position) configurated; the intact three‐membered rings coordinate through the distorted tetrahedrally configurated N atoms. All compounds 1‐5 are stable with respect to the directed thermal alkene elimination to give the corresponding nitrene complexes; the IR, 1H‐ and 13C{1H}‐NMR, and MS spectra are reported and discussed. 相似文献
98.
选用四种不同的密度泛函理论方法(B3LYP,B3P86,BLYP,BP86),在全电子的双ξ加极化加弥散函数基组(DZP )下,对SinH/SinH^-(n=3~8)体系进行研究,获得它们的基态结构和电子亲合能。预测Si3H/Si3H^-,Si4H/Si4H^-,Si5H/Si5H^-,Si6H/Si6H^-,Si7H/Si7H^-和Si8H/Si8H^-的基态结构分别为C2v(^2B2)/C2v(1^A1)氢桥结构,Cs(^2A’)/C(^1A’),C2v(^2B2)/C2v(^1A1),C2v(^2B2或^2B1)/C4v(^1A1),C5v(^2A1)/C5v(^1A1)和C5(^2A‘‘)/C3v(^1A1)。在电子亲合能方面,B3LYP方法预测的电子亲合能是最可靠的,预测Si3H,Si4H,Si5H,Si6H,Si7H和Si8H的电子亲合能分别为2.56,2.59,2.84,2.86,3.19和3.14eV。 相似文献
99.
Conformational stability of G-quartets found in telomeric DNA quadruplex structures requires the coordination of monovalent ions. Here, an extensive Hartree-Fock and density functional theory analysis of the energetically favored position of Li+, Na+, and K+ ions is presented. The calculations show that at quartet-quartet distances observed in DNA quadruplex structures (3.3 A), the Li+ and Na+ ions favor positions of 0.55 and 0.95 A outside the plane of the G-quartet, respectively. The larger K+ ion prefers a central position between successive G-quartets. The energy barrier separating the minima in the quartet-ion-quartet model are much smaller for the Li+ and Na+ ions compared with the K+ ion; this suggests that K+ ions will not move as freely through the central channel of the DNA quadruplex. Spin-spin coupling constants and isotropic chemical shifts in G-quartets extracted from crystal structures of K+- and Na+-coordinated DNA quadruplexes were calculated with B3LYP/6-311G(d). The results show that the sizes of the trans-hydrogen-bond couplings are influenced primarily by the hydrogen bond geometry and only slightly by the presence of the ion. The calculations show that the R(N2N7) distance of the N2-H2...N7 hydrogen bond is characterized by strong correlations to both the chemical shifts of the donor group atoms and the (h2)J(N2N7) couplings. In contrast, weaker correlations between the (h3)J(N1C6') couplings and single geometric factors related to the N1-H1...O6=C6 hydrogen bond are observed. As such, deriving geometric information on the hydrogen bond through the use of trans-hydrogen-bond couplings and chemical shifts is more complex for the N1-H1...O6=C6 hydrogen bond than for the N2-H2...N7 moiety. The computed trans-hydrogen-bond couplings are shown to correlate with the experimentally determined couplings. However, the experimental values do not show such strong geometric dependencies. 相似文献
100.
Contributions to the Chemistry of Transition Metal Alkyl Compounds. 59. Cyclopentadienyl-2-(dimethylaminomethyl)ferrocenyl Compounds of Early 3 d-Elements Compounds of the type (C5H5)2M(FcN) (M = Sc ( 1 ), Ti ( 2 ), V ( 3 ), Cr ( 4 ); FcN = 2-dimethylaminomethyl)ferrocenyl group), and (C5H5)M(FcN)2 (M = Ti ( 5 ), Cr ( 6 ) were synthesized and investigated. A detailled characterization with respect to the existence of chelate structures was realized by the uv-vis, 1H-n.m.r. spectroscopic measurements and determination of magnetic moments. 相似文献