Document Details

Document Type : Article In Journal 
Document Title :
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives
 
Subject : physics 
Document Language : English 
Abstract : The design of molecules with optimal properties is an important challenge in chemistry because of the astronomically large number of possible stable structures that is accessible in chemical space. This obstacle can be overcome through inverse molecular design. In inverse design, one uses the computation of certain indices to design molecules with an optimal target property. In this study, for the first time, inverse design was used to optimize reactivity properties of molecules. Specifically, we optimized the acidity of substituted 2-naphthols, both in the ground and the excited state. Substituted 2- naphthols belong to the class of photoacids, showing enhanced acidity when excited from the singlet ground state to the first singlet excited state. The focus of this work is the ground state. As a measure of acidity, three different properties are optimized: the charge on the hydroxyl hydrogen atom of the acid, the charge on the negatively charged oxygen atom of the conjugate base and the energy difference between acid and conjugate base. Both the practical use of the methodology and the results for ground and excited states are discussed. 
ISSN : 1463-9076 
Journal Name : PHYSICAL CHEMISTRY CHEMICAL PHYSICS 
Volume : 14 
Issue Number : 46 
Publishing Year : 1433 AH
2012 AD 
Article Type : Article 
Added Date : Tuesday, July 25, 2017 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
Freija De VleeschouwerDe Vleeschouwer, Freija InvestigatorDoctoratefdevlees@vub.ac.be
Weitao YangYang, Weitao ResearcherDoctorate 
David N BeratanBeratan, David N ResearcherDoctorate 
Paul GeerlingsGeerlings, Paul ResearcherDoctorate 
Frank De ProftDe Proft, Frank ResearcherDoctorate 

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