1,6‐ and 1,7‐naphthyridines III. 13C‐NMR analysis of some hydroxy derivatives

The ¹³C‐NMR spectra of some 1,6‐naphthyridines 2 and 1,7‐naphthyridines 3 , as well as those of N‐methyl derivatives 4 and 5 , were recorded and analyzed. Results in dimethyl‐d₆ sulfoxide and deuteriochlo‐roform provide useful data on intra and intermolecular hydrogen bonds.     

A comparison of local search methods for flow shop scheduling

Local search techniques are widely used to obtain approximate solutions to a variety of combinatorial optimization problems. Two important categories of local search methods are neighbourhood search and genetic algorithms. Commonly used neighbourhood search methods include descent, threshold accepting, simulated annealing and tabu search. In this paper, we present a computational study that compares these four neighbourhood search methods, a genetic algorithm, and a hybrid method in which descent is incorporated into the genetic algorithm. The performance of these six local search methods is evaluated on the problem of scheduling jobs in a permutation flow shop to minimize the total weighted completion time. Based on the results of extensive computational tests, simulated annealing is found to generate better quality solutions than the other neighborhood search methods. However, the results also indicate that the hybrid genetic descent algorithm is superior to simulated annealing.     

Predicting physical-chemical properties of compounds from molecular structures by recursive neural networks

In this paper, we report on the potential of a recently developed neural network for structures applied to the prediction of physical chemical properties of compounds. The proposed recursive neural network (RecNN) model is able to directly take as input a structured representation of the molecule and to model a direct and adaptive relationship between the molecular structure and target property. Therefore, it combines in a learning system the flexibility and general advantages of a neural network model with the representational power of a structured domain. As a result, a completely new approach to quantitative structure-activity relationship/quantitative structure-property relationship (QSPR/QSAR) analysis is obtained. An original representation of the molecular structures has been developed accounting for both the occurrence of specific atoms/groups and the topological relationships among them. Gibbs free energy of solvation in water, Delta(solv)G degrees , has been chosen as a benchmark for the model. The different approaches proposed in the literature for the prediction of this property have been reconsidered from a general perspective. The advantages of RecNN as a suitable tool for the automatization of fundamental parts of the QSPR/QSAR analysis have been highlighted. The RecNN model has been applied to the analysis of the Delta(solv)G degrees in water of 138 monofunctional acyclic organic compounds and tested on an external data set of 33 compounds. As a result of the statistical analysis, we obtained, for the predictive accuracy estimated on the test set, correlation coefficient R = 0.9985, standard deviation S = 0.68 kJ mol(-1), and mean absolute error MAE = 0.46 kJ mol(-1). The inherent ability of RecNN to abstract chemical knowledge through the adaptive learning process has been investigated by principal components analysis of the internal representations computed by the network. It has been found that the model recognizes the chemical compounds on the basis of a nontrivial combination of their chemical structure and target property.     

Attributing Meanings to Representations of Data: The Case of Statistical Process Control

This article is concerned with the meanings that employees in industry attribute to representations of data and the contingencies of these meanings in context. Our primary concern is to more precisely characterize how the context of the industrial process is constitutive of the meaning of graphs of data derived from this process. We draw on data from a variety of sources, including ethnographic studies of workplaces and reflections on the design of prototype learning activities, supplemented by insights obtained from trying out these activities with a range of employees. The core of this article addresses how different groups of employees react to graphs used as part of statistical process control, focusing on the meanings they ascribe to mean, variation, target, specification, trend, and scale as depicted in the graphs. Using the notion of boundary crossing, we try to characterize a method that helps employees to communicate about graphs and come to data-informed decisions.     

Minimising the number of gap-zeros in binary matrices

We study a problem of minimising the total number of zeros in the gaps between blocks of consecutive ones in the columns of a binary matrix by permuting its rows. The problem is referred to as the Consecutive Ones Matrix Augmentation Problem, and is known to be NP-hard. An analysis of the structure of an optimal solution allows us to focus on a restricted solution space, and to use an implicit representation for searching the space. We develop an exact solution algorithm, which is linear-time in the number of rows if the number of columns is constant, and two constructive heuristics to tackle instances with an arbitrary number of columns. The heuristics use a novel solution representation based upon row sequencing. In our computational study, all heuristic solutions are either optimal or close to an optimum. One of the heuristics is particularly effective, especially for problems with a large number of rows.     

Experimental and Computational Studies of the Molybdenum‐Flanking Arene Interaction in Quadruply Bonded Dimolybdenum Complexes with Terphenyl Ligands

To clarify the nature of the Mo?C_arene interaction in terphenyl complexes with quadruple Mo?Mo bonds, ether adducts of composition [Mo₂(Ar′)(I)(O₂CR)₂(OEt₂)] have been prepared and characterized (Ar′=Ar^Xyl₂, R=Me; Ar′=ArMes₂, R=Me; Ar′=Ar^Xyl2, R=CF₃) (Mes=mesityl; Xyl=2,6‐Me₂C₆H₃, from now on xylyl) and their reactivity toward different neutral Lewis bases investigated. PMe₃, P(OMe)₃ and PiPr₃ were chosen as P‐donors and the reactivity studies complemented with the use of the C‐donors CNXyl and CN₂C₂Me₄ (1,3,4,5‐tetramethylimidazol‐2‐ylidene). New compounds of general formula [Mo₂(Ar′)(I)(O₂CR)₂( L )] were obtained, except for the imidazol‐2‐ylidene ligand that yielded a salt‐like compound of composition [Mo₂(Ar^Xyl2)(O₂CMe)₂(CN₂C₂Me₄)₂]I. The Mo?C_arene interaction in these complexes has been analyzed with the aid of X‐ray data and computational studies. This interaction compensates the coordinative and electronic unsaturation of one of the Mo atoms in the above complexes, but it seems to be weak in terms of sharing of electron density between the Mo and C_arene atoms and appears to have no appreciable effect in the length of the Mo?Mo, Mo?X, and Mo? L bonds present in these molecules.