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991.
Edgardo J. Saavedra Sebastian A. Andujar Fernando D. Suvire Miguel A. Zamora Monica L. Freile Ricardo D. Enriz 《International journal of quantum chemistry》2012,112(11):2382-2391
An ab initio and Density Functional Theory (DFT) study of the conformational properties of cyclododecane was carried out. The energetically preferred equilibrium structures, their relative stability, and some of the transition state (TS) structures involved in the conformational interconversion pathways were analyzed from RHF/6‐31G(d), B3LYP/6‐31G(d,p) and B3LYP/6311++G(d,p) calculations. Aug‐cc‐pVDZ//B3LYP/6311++G(d,p) single point calculations predict that the multistep conformational interconversion mechanism requires 11.07 kcal/mol, which is in agreement with the available experimental data. These results allow us to form a concise idea about the internal intricacies of the preferred forms of cyclododecane, describing the conformations as well as the conformational interconversion processes in the conformational potential energy hypersurface. Our results indicated that performing an exhaustive analysis of the potential energy curves connecting the most representative conformations is a valid alternate tool to determine the principal conformational interconversion paths for cyclododecane. This methodology represents a satisfactory first approximation for the conformational analysis of medium‐ and large‐size flexible cyclic compounds. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 相似文献
992.
Colodrero RM Olivera-Pastor P Losilla ER Hernández-Alonso D Aranda MA Leon-Reina L Rius J Demadis KD Moreau B Villemin D Palomino M Rey F Cabeza A 《Inorganic chemistry》2012,51(14):7689-7698
Multifunctional materials, especially those combining two or more properties of interest, are attracting immense attention due to their potential applications. MOFs, metal organic frameworks, can be regarded as multifunctional materials if they show another useful property in addition to the adsorption behavior. Here, we report a new multifunctional light hybrid, MgH(6)ODTMP·2H(2)O(DMF)(0.5) (1), which has been synthesized using the tetraphosphonic acid H(8)ODTMP, octamethylenediamine-N,N,N',N'-tetrakis(methylenephosphonic acid), by high-throughput methodology. Its crystal structure, solved by Patterson-function direct methods from synchrotron powder X-ray diffraction, was characterized by a 3D pillared open framework containing cross-linked 1D channels filled with water and DMF. Upon H(2)O and DMF removal and subsequent rehydration, MgH(6)ODTMP·2H(2)O (2) and MgH(6)ODTMP·6H(2)O (3) can be formed. These processes take place through crystalline-quasi-amorphous-crystalline transformations, during which the integrity of the framework is maintained. A water adsorption study, at constant temperature, showed that this magnesium tetraphosphonate hybrid reversibly equilibrates its lattice water content as a function of the water partial pressure. Combination of the structural study and gas adsorption characterization (N(2), CO(2), and CH(4)) indicates an ultramicroporous framework. High-pressure CO(2) adsorption data are also reported. Finally, impedance data indicates that 3 has high proton conductivity σ = 1.6 × 10(-3) S cm(-1) at T = 292 K at ~100% relative humidity with an activation energy of 0.31 eV. 相似文献
993.
Montero R Conde ÁP Ovejas V Castaño F Longarte A 《The journal of physical chemistry. A》2012,116(11):2698-2703
The relaxation dynamics of the isolated indole molecule has been tracked by femtosecond time-resolved ionization. The excitation region explored (283-243 nm) covers three excited states: the two ππ* L(b) and L(a) states, and the dark πσ* state with dissociative character. In the low energy region (λ > 273 nm) the transients collected reflect the absorption of the long living L(b) state. The L(a) state is met 1000-1500 cm(-1) above the L(b) origin, giving rise to an ultrafast lifetime of 40 fs caused by the internal conversion to the lower L(b) minimum through a conical intersection. An additional ~400 fs component, found at excitation wavelengths shorter than 263 nm, is ascribed to dynamics along the πσ* state, which is likely populated through coupling to the photoexcited L(a) state. The study provides a general view of the indole photophysics, which is driven by the interplay between these three excited surfaces and the ground state. 相似文献
994.
Antonio Algaba Fernando Fernández-Sánchez Manuel Merino Alejandro J. Rodríguez-Luis 《Communications in Nonlinear Science & Numerical Simulation》2012,17(6):2708-2710
The authors claim in the abstract of the referenced paper that Existence of Shil’nikov type of heteroclinic orbit in Chen circuit with direct time delay feedback is proved using the undetermined coefficient method. As a result, Shil’nikov criterion guarantees that the circuit has Smale horseshoes and the circuit demonstrates chaos in a rigorous analytical sense. Unfortunately, we show in this comment that their demonstration is incorrect. 相似文献
995.
Rodrigo Carareto Fernando M. Orsatti José Roberto C. Piqueira 《Communications in Nonlinear Science & Numerical Simulation》2012,17(12):4672-4682
Synchronous telecommunication networks, distributed control systems and integrated circuits have its accuracy of operation dependent on the existence of a reliable time basis signal extracted from the line data stream and acquirable to each node. In this sense, the existence of a sub-network (inside the main network) dedicated to the distribution of the clock signals is crucially important. There are different solutions for the architecture of the time distribution sub-network and choosing one of them depends on cost, precision, reliability and operational security. In this work we expose: (i) the possible time distribution networks and their usual topologies and arrangements. (ii) How parameters of the network nodes can affect the reachability and stability of the synchronous state of a network. (iii) Optimizations methods for synchronous networks which can provide low cost architectures with operational precision, reliability and security. 相似文献
996.
Nivaldo G. Grulha Jr. Marcelo E. Hernandes Rodrigo Martins 《Bulletin of the Brazilian Mathematical Society》2012,43(3):443-451
Given two integers m ?? n ?? 0 we exhibit (ruled) surfaces with multiplicity m and Euler obstruction n. 相似文献
997.
AA Shultz AL Francis F Llanos 《The Journal of the Acoustical Society of America》2012,132(2):EL95-EL101
This study examines English speakers' relative weighting of two voicing cues in production and perception. Participants repeated words differing in initial consonant voicing ([b] or [p]) and labeled synthesized tokens ranging between [ba] and [pa] orthogonally according to voice onset time (VOT) and onset f0. Discriminant function analysis and logistic regression were used to calculate individuals' relative weighting of each cue. Production results showed a significant negative correlation of VOT and onset f0, while perception results showed a trend toward a positive correlation. No significant correlations were found across perception and production, suggesting a complex relationship between the two domains. 相似文献
998.
999.
Sharmanthie Fernando 《General Relativity and Gravitation》2012,44(7):1857-1879
We have studied the null geodesics of the Schwarzschild black hole surrounded by quintessence matter. Quintessence matter is a candidate for dark energy. Here, we have done a detailed analysis of the geodesics and exact solutions are presented in terms of Jacobi-elliptic integrals for all possible energy and angular momentum of the photons. The circular orbits of the photons are studied in detail. As an application of the null geodesics, the angle of deflection of the photons are computed. 相似文献
1000.