NOVEL OXIDATION DEGREE – Zn+3 IN THE MACROCYCLIC COMPOUND WITH TRANS-DI[BENZO]PORPHYRAZINE AND FLUORIDE LIGAND: QUANTUM-CHEMICAL CONSIDERATION

Based on the results of a quantum chemical calculation using two variants of the DFT method, the possibility of the existence of a zinc heteroligand complex with trans-dibenzoporphyrazine and fluoride ion where oxidation degree of zinc is +3 that is unusual for the given chemical element, have been shown. The data on the key structural parameters and multiplicity of the ground state of this complex have been presented, too

A Side-by-Side Comparison of Exception Handling in Ada and Java

The purpose of this paper is to compare the exception handling mechanisms of Ada and Java. In order to be intelligible and useful to both communities, we have tried not get into specific technical intricacies of the languages, perhaps sometimes at the cost of precision. On the other side, we decided to use the language-specific terminology whenever we write about it. We believe that the contrary would often lead to misunderstandings: the same term sometimes covers two different concepts, e.g. object, or when the concepts are basically the same, the features provided by the language are largely different, making any unification impossible, e.g. task in Ada and thread Java

From an Abstract Object-Oriented Model to a Ready-to-Use Embedded System Controller

We present an example of a construction of an embedded software system-a controller-from the formal specification to executable code. The CO-OPN (Concurrent Object Oriented Petri Net) formal specification language is used for modelling the controller and the associated hardware system with the inherent limitation of its physical components. CO-OPN formal language is based on coordinated algebraic Petri nets. The CO-OPN model can be used to verify some properties of the controller in the concrete physical environment. This is achieved by constrained animation of the valid prototype produced by automatic code generation. The possibility to incrementally refine the generated code can be used to obtain a more efficient implementation

From Formal Specifications to Ready-to-Use Software Components: The Concurrent Object-Oriented Petri Net Approach

CO-OPN (Concurrent Object Oriented Petri Net) is a formal specification language for modelling distributed systems; it is based on coordinated algebraic Petri nets. In this paper we describe a method for generating an executable prototype from a CO-OPN specification. We focus our discussion on the generation of executable code for CO-OPN classes. CO-OPN classes are defined using Petri Nets. The main problems arise when implementing synchronization and non-determinism of CO-OPN classes in procedural languages. Our method proposes a solution to these problems. Another interesting aspect of our method is the easy integration of a generated prototype into any existing system. This paper focuses on the generation of Java code that fulfils the Java Beans component architecture, however our approach is also applicable to other object-oriented implementation languages with a component architecture

FTIR spectroscopic investigations of internal rotation of nitrosubstituted 1,2-diphenylethanes

Infrared absorption spectra and internal rotation of 1,2-di-(3,4- dinitrophenyl)ethane in crystalline phase, solutions in various temperatures have been investigated. The thermodynamic parameters of the conformational equilibrium have been determined. Quantum chemical ab initio energy calculations are carried out. The obtained data on the free energy, enthalpy and entropy differences of the conformations are discussed in terms of the reaction field model and compared with responsible results for 1,2-di(paranitrophenyl)ethane and 1,2-di(phenyl)ethane. The presence of the compensation effect (enthalpy-entropy compensation) in thermodynamics of conformational equilibria is confirmed

Modelling a Secure, Mobile, and Transactional System with CO-OPN

Modelling complex concurrent systems is often difficult and error-prone, in particular when new concepts coming from advanced practical applications are considered. These new application domains include dynamicity, mobility, security, and localization dependent computing. In order to fully model and prototype such systems we propose to use several concepts introduced in our specification language CO-OPN, like context, dynamicity, mobility, subtyping and inheritance. CO-OPN (Concurrent Object Oriented Petri Net) is a formal specification language for modelling distributed systems; it is based on coordinated algebraic Petri nets. This paper focuses on the use of several basic mechanisms of CO-OPN for modelling mobile systems and the generation of corresponding Java code. A significant example of distributors accessible through mobile devices (for example, PDA with Bluetooth) is fully modelled and implemented with our technique

Template synthesis into gelatin-immobilized matrix as perspective method of obtaining supramolecular macroheterocyclic compounds

Template synthesis processes proceeding for MII ion - ligand synthon I - ligand synthon II triple systems (M= Co, Ni, Cu) into solutions and gelatin-immobilized matrix, have been obtained and analyzed. It has been shown that final results of these processes are distinguished extremely considerably. The distinction predicted has been displayed by examples of template synthesis for some MII-(N,S)-,(N,O,S)-ambidentate ligand synthon - (C=O)-containing ligand synthon in water-ethanol solutions and metalhexacyanoferrate gelatin-immobilized matrix implantates. The quantumchemical calculation of structures of macrocyclic coordination compounds formed as a result of template processes, has been carried out with using DFT B3LYP method. © ISUCT Publishing

Quantum-chemical calculation of 1-bis(dimethlamino)-4-bis(trimethylsilyl)- 2,3-diphospha-1,3-butadiene

According to the results of ab initio quantum-chemical calculation 1-bis(dimethylamino)-4-bis-(trimethylsilyl-2,3-diphosphabuta-1,3-diene exists as an E-isomer where electronic delocalization occurs involving donor dimethylamino and acceptor trimethylsilyl groups and also the multiple P=C bonds

On template synthesis in the ternary system Ni(II)-thiosemicarbazide- diacetyl

A new complexation process in the ternary system Ni(II)- hydrazinomethanethioamide (thiosemicarbazide)-2,3-butanedione (diacetyl) has been studied. Complexation occurs in an aqueous ethanol solution and in nickel(II) hexacyanoferrate(II) gelatin-immobilized matrix systems. It has been shown that, under these conditions, the process involves the "self-assembly" (template synthesis) of Ni(II) macrotricyclic complexes with a new chelating ligand - 4,5-dimethyl-1,8-dimercapto-2,3,6,7- tetraaza-1,3,5,7-octatet-raene-1,8-diamine with the (NSSN) coordination of donor atoms to the metal atom. © 2013 Pleiades Publishing, Ltd

Theoretical study of the structure of N-arylmaleimides and bis-maleimides

Conformational analysis of N-arylmaleimides and bis-maleimides was performed by the dipole moment method and quantum chemical calculations. The aromatic ring and heterocycle in N-arylmaleimides are turned with respect to each other through an angle of 42-44, which excludes conjugation between these fragments. No conjugation exists between the dioxopyrrole rings in bridged bis-maleimides. The structure of the examined compounds is controlled by steric factors. Pronounced inductive effect of chlorine atoms in chloro-substituted bis-maleimides is responsible for their reduced dipole moments. © 2013 Pleiades Publishing, Ltd