COMPUTATIONAL STUDY OF MECANOQUIMIC CONTROL OF REACTIONS OF INTEREST IN BIOORGANIC CHEMISTRY

Operation co-funded by EU cohesion policy (European Regional Development Fund (ERDF)) under the programme Multi-regional Spain - ERDF (2014ES16RFOP002), managing authority: Subdirección General de Gestión del FEDER, de la Dirección General de Fondos Europeos del Ministerio de Hacienda.. The source names no beneficiary for this operation. Location: Barcelona Province (NUTS ES511); Spain. Budget: total eligible expenditure EUR 36,300; EU co-financing EUR 18,150 (co-financing rate 50%), as stated by the source. Runs 2016-12-30 to 2019-12-29. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its summary names quantum technology. Summary from Kohesio (English machine translation by the source): USUALLY, OPEN-LAYER MOLECULES SUCH AS BIRRADICALES ARE ENERGETICALLY VERY UNSTABLE AND HERE THEY ARE GENERALLY VERY REACTIVE SPECIES. THESE SPECIES THEREFORE HAVE A VERY SHORT HALF-LIFE ALTHOUGH THEY ARE CONSIDERED TO PLAY A FUNDAMENTAL ROLE IN MANY CHEMICAL TRANSFORMATIONS. THE SPECIES BIRRADICALARIAS IN GENERAL AND THE ORGANIC SPECIES IN PARTICULAR, HAVE ALWAYS RECEIVED GREAT EXPERIMENTAL AND THEORETICAL ATTENTION DUE TO THEIR PECULIAR STRUCTURE ELECTRONICA, REACTIVITY, AND MAGNETIC PROPERTIES. IN GENERAL, A BIRRADICAL IS ASSOCIATED WITH TWO LOW-ENERGY ELECTRONIC STATES, NAMELY, A SINGULETE AND A TRIPLET. IN CERTAIN CASES, THIS TYPE OF SPECIES EXISTS ONLY IN CERTAIN MOLECULAR CONFORMATIONS AND NOT IN OTHERS, OR EQUIVALENTLY, THE ENERGETIC DIFFERENCE SINGULETE-TRIPLETE CAN BE MODULATED BY A CONFORMATIONAL CHANGE. IN THIS SENSE, THE INDUCEMENT MECHANISMS OF OPEN-LAYER ELECTRONIC STATES IN DIFFERENT ORGANIC AND BIOORGANIC SYSTEMS ARE OF GREAT INTEREST IN THEIR POTENTIAL APPLICATION IN PHARMACO-CHEMICAL PROCESSES. QUANTIC CHEMICAL CALCULATIONS ALLOW CHEMISTS TO STUDY STABLE MOLECULAR STRUCTURES, TRANSFORMATION MECHANISMS AND PREDICT THE EXISTENCE OF UNSTABLE OR RELATIVELY STABLE INTERMEDIATES. IN THIS CONTEXT, A FAMILY OF MOLECULAR SYSTEMS DERIVED FROM THIAZOLE WITH IMINO BRIDGE HAS RECENTLY BEEN SYNTHESISED IN THE GROUP OF PROFESSOR LOPEZ-CALAHORRA OF THE UNIVERSITY OF BARCELONA (C. HERAS, DOCTORAL THESIS, UNIVERSITY OF BARCELONA, 2016) AND THESE SYSTEMS HAVE A CERTAIN BIRRADICAL CHARACTER OBSERVED BY EPR AND MAGNETISATION MEASURES. HAVING RULED OUT THE PRESENCE OF PARAMAGNETICAL IMPURITIES, THE HYPOTHESIS WAS FORMED THAT THE ORIGIN OF THE SPECIES RESPONSIBLE FOR THE OBSERVED PARAMAGNETIC RESPONSE WAS DUE TO A CORFORMATIONAL CHANGE IN THE MOLECULAR STRUCTURE OF THE COMPOUND INVOLVING THE TORSION OF A DOUBLE BOND OF PRE-EXISTING WEAK CHARACTER IN THE MOLECULA (IMINO GROUP). THESE EXPERIMENTAL DATA AND THE FACT THAT THE BASIC STRUCTURE THAT CHARACTERISES THESE SYSTEMS [shortened; the full text is on the Kohesio page]

Original source.

Source: Kohesio (EU cohesion policy projects), European Commission, Directorate-General for Regional and Urban Policy (DG REGIO). Retrieved 2026-10-21. Licence: CC0 1.0 (Cohesion Open Data Platform, dataset 2014-2020 Kohesio projects). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: public domain dedication (CC0 1.0).

AI-assisted summary: The project titled "COMPUTATIONAL STUDY OF MECANOQUIMIC CONTROL OF REACTIONS OF INTEREST IN BIOORGANIC CHEMISTRY" was co-funded by the EU with a budget of EUR 36,300, running from December 30, 2016, to December 29, 2019, in Barcelona Province, Spain. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.