New Topological Formula and Rapid Algorithm for Reliability Analysis of Complex Networks

Part I derives a new topological formula for the terminalpair reliability of complex networks. The formula generates only non-cancelling terms. The non-cancelling terms in the reliability expression correspond one-to-one with the acyclic subgraphs of the given probabilistic graph. Part II introduces the concept of neutral sequences in acyclic graphs; several of their important properties are established. Based on these results a powerful algorithm for generating the reliability expression is presented. The reliability expression is obtained in symbolic factored form. Examples indicate that the present algorithm is appreciably faster than earlier methods. The properties of cyclic and acyclic graphs established in this paper are significant new results in the theory of digraphs and have further ramifications and wider application than in reliability.     

Quantization noise in binary holograms

The signal-to-noise (S/N) ratio in the reconstructed image from a binary hologram has been quantitatively related to the amplitude and phase quantization levels. The S/N ratio increases monotonically with increasing number of quantization levels. This observation is further supported by experimental results.     

The synthesis of XTT: A new tetrazolium reagent that is bioreducible to a water-soluble formazan

A new tetrazolium salt, XTT, has been synthesized. XTT is reduced by a considerable variety of cell lines to a water-soluble formazan. XTT appears to merit further investigation as a reagent for broader application to cell culture assay systems.     

Self-assembly of a fluorescent chiral zinc(II) complex that leads to supramolecular helices

The chiral Zn(II) complex [ZnLCl(2)], 1 {L = 4-methyl-2,6-di[(S)-(+)-1-phenylethyliminomethyl] phenol}, self-assembles via C-H...Cl hydrogen bonding into supramolecular helices. Complex 1 exhibits emission in solution at room temperature in the visible range. Crystal data for 1: orthorhombic space group P2(1)2(1)2(1), a = 9.614(2) A, b = 13.825(3) A, c = 18.667(3) A, V = 2481.1(8) A(3), Z = 4.     

Near-infrared absorption in symmetric squarylium and croconate dyes: a comparative study using symmetry-adapted cluster-configuration interaction methods

Symmetric croconate (CR) and squarylium dyes (SQ) are well-known near-infrared (NIR) dyes and, in general, are considered to be donor-acceptor-donor type molecules. It is established in the literature that CR dyes absorb in a longer wavelength region than the corresponding SQ dyes. This has been attributed to the CR ring being a better acceptor than the SQ ring. Thus increasing the donor capacity should lead to a bathochromic shift in both SQ and CR. On the other hand, some experiments reported in the literature have revealed that increasing the conjugation in the donor part of the SQ molecule leads first to red shift, which upon a further increase of the conjugation changes to a blue shift. Hence, to understand the role of the central ring and the substitutions in the absorption of these dyes, we carried out high-level symmetry-adapted cluster-configuration interaction (SAC-CI) calculations of some substituted SQ and CR dyes and compare the absorption energy with the existing experimental data. We found that there is very good agreement. We also carried out SAC-CI calculations of some smaller model molecules, which contain the main oxyallyl substructure. We varied the geometry (angle) of the oxyallyl subgroup and the substitution in these model molecules to establish a correlation with the bathochromic shift. We found that the charge transfer is very small and does not play the key role in the red shift, but on the other hand, the perturbation of the HOMO-LUMO gap (HLG) from both the geometry and substitution seems to be responsible for this shift. We suggest as a design principle that increasing the donor capacity of the groups may not help in the red shift, but introducing groups which perturb the HLG and decrease it without changing the MO character should lead to a larger bathochromic shift.     

Role of the oxyallyl substructure in the near infrared (NIR) absorption in symmetrical dye derivatives: A computational study

It is well-known from experimental studies that the oxyallyl-substructure-based squarylium and croconium dyes absorb in the NIR region of the spectrum. Recently, another dye has been reported (J. Am. Chem. Soc. 2003, 125, 348) which contains the same basic chromophore, but the absorption is red-shifted by at least 300 nm compared to the former dyes and is observed near 1100 nm. To analyze the reasons behind the large red shift, in this work we have carried out symmetry-adapted cluster-configuration interaction (SAC-CI) studies on some of these NIR dyes which contain the oxyallyl substructure. From this study, contrary to the earlier reports, it is seen that the donor groups do not seem to play a major role in the red-shift of the absorption. On the other hand, on the basis of the results of the high-level calculations carried out here and using qualitative molecular orbital theory, it is observed that the orbital interactions play a key role in the red shift. Finally, design principles for the oxyallyl-substructure-based NIR dyes are suggested.     

Transthoracic Ventricular Defibrillation in the Dog with Truncated and Untruncated Exponential Stimuli

From 10 560 transthoracic fibrillation-defibrillation episodes in large anesthetized dogs, the effectiveness of 88 types of untruncated and truncated exponential waveforms in reversing ventricular fibrillation was evaluated. The study involved waveforms which could be generated with stored energy levels (in the simple capacitor-switch sense) of 60, 90, 120, and 180 J and initial current levels of 10, 20, 30, 40, 60, 80, and 100 A. The 10-A waveforms were untruncated or truncated at final current values of 5, 7.5, and 9 A. The 20-, 30-, and 40-A waveforms were untruncated or truncated at 5, 10, and 15 A. The 60-, 80-, and l00-A waveforms were untruncated or truncated at the 15-A level.     

Studies in sigmatropic rearrangements of N-prenylindole derivatives--a formal enantiomerically pure synthesis of tryprostatin B

Rearrangement of N(a)-prenyl-N(b)-acetyltryptamine, induced by BF3.Et2O at low temperature, leads to a 2-prenyl derivative, and thence to the tricyclic tryptamine 7 and the indoline 8. Similarly, N(a)-prenyl-N(b)-phthaloyl-l-tryptophan methyl ester furnished the corresponding 2-prenyl derivative 16, a known advanced precursor of tryprostatin B. Density functional (B3LYP) calculations for the putative rearrangement transition state for N-prenylskatole show that prior coordination of BF3 to the indolic nitrogen changes the character of the subsequent sigmatropic pericyclic shifts from being entirely covalent to acquiring a significant degree of ionic character. The shifting prenyl group favours the endo over the exo mode of the transition state by 4.1 kcal mol(-1).     

Optoelectronic properties of benzotrithiophene isomers: A density functional theory study

Benzotrithiophene (BTT) isomers were investigated using density functional theory (DFT) and time‐dependent DFT (TD‐DFT) with the aim to explore their structures, linear optical properties, vertical and adiabatic ionization potentials (IP_v and IP_a), electron affinities (EA_v and EA_a), and reorganization energies (λ). The computed bond lengths and bond angles at the B3LYP/6–311+G (d, p) level of theory are in good agreement with experimental crystal structures of the known BTTs. These molecules are planar with zero dihedral angle, making them an ideal backbone for high charge mobility. The UV–visible spectra of BTT isomers are in the range 280–360 nm. All BTT isomers have low hole/electron reorganization energies, which is the main characteristic of good hole/electron transporting materials, and these isomers in turn have potential applications in the field of organic materials.