the aim of the present paper is to sbo» that anti-realism in science, 1vhich has a1;guab/y become more fashionable in recentyears, contrary to tuha: its proponents assert, cannot make use of quantum mechanics and its impressiue achievements as a frump card in justifying its claims. i will argue that scientific anti-realism far from providing scientific communiry with a progressive methodologica...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

protonation of the reactive intermediates generated in the raction between dalkyl acetylenedicarboxylates and triphenylphosphine by isonitrosoacetophenone leads to vinyltriphenylphosphonium salts, which undergo intramolecular wittig reaction to produce dalkyl 4-phenyl-n-hydroxypyrrole-2,3-dicarboxylates in moderate yields.

A protocol is described for the treatment of molecular polarization in force field calculations. The resulting model is consistent in that both inter- and intramolecular polarization are handled within a single scheme. An analytical formula for removing intramolecular polarization from a set of atomic multipoles for an arbitrary static structure or conformation is given. With the help of the in...

this paper investigates the lateral vibration of single-layered graphene sheets based on a new theory called doublet mechanics with a length scale parameter. after a brief reviewing of doublet mechanics fundamentals, a sixth order partial differential equation that governs the lateral vibration of single-layered graphene sheets is derived. using doublet mechanics, the relation between natural f...

Mechanophores (MPs), stimuli-responsive molecules that respond chromatically to mechanochemical reactions, are important for understanding the coupling between mechanics and chemistry as well in engineering applications. However, atomic-level of their activation originates from gas phase studies or under simple linear elongation forces directly on polymer chains containing MPs. The effect many-...

Enzymes can substantially increase the probability of a reaction by exploiting binding energy to preorganize their substrates into reactive conformations. Similar effects are likely to be important in a wide variety of designed catalysts, including catalytic antibodies. Transferred nuclear Overhauser effects have been used here to investigate how an antibody possessing chorismate mutase activit...

A new rotational isomeric state treatment, compatible with the molecular mechanics and dynamics considerations of the preceding paper, is introduced for describing the conformational statistics of poly(dimethy1siloxane). In view of the smooth distribution of rotamers deduced from molecular dynamics simulations, softer potentials are assigned to bonds in gauche states compared to the model of Fl...

The aggregation of a steroid-functionalised porphyrin derivative occurs with the formation of J-type chiral species. Spectroscopic and SEM studies indicate that the initial concentration of the macrocycle strongly influences the morphology of the final mesoscopic structures, as a consequence of a change in the mechanistic course of the self-assembly process. Fibrillar structures are obtained at...