QUANTUM CHEMICAL CALCULATION OF THE MOLECULAR ELECTRONIC STRUCTURE OF DECACENE AND EICOSACENE BY THE MNDO METHOD

Quantum-chemical calculation of molecules dekacene, eicosacene was done by method MNDO. Optimized by all parameters geometric and electronic structures of these compounds was received. Each of these molecular models has a universal factor of acidity equal to 33 (pKa = 33). They all pertain to class...

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Published inJournal of characterization and development of novel materials Vol. 10; no. 2; pp. 67 - 76
Main Authors Babkin, V A, Trifonov, V V, Knyazev, A P, Dmitriev, V Yu, Andreev, D S, Ignatov, A V, Titova, E S, Stoyanov, O V, Zaikov, G E
Format Journal Article
LanguageEnglish
Published Hauppauge Nova Science Publishers, Inc 01.04.2018
Subjects
Electronic structure
Molecular structure
Organic chemistry
Quantum chemistry
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ISSN1937-7975

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Summary:Quantum-chemical calculation of molecules dekacene, eicosacene was done by method MNDO. Optimized by all parameters geometric and electronic structures of these compounds was received. Each of these molecular models has a universal factor of acidity equal to 33 (pKa = 33). They all pertain to class of very weak Н-acids (рКа > 14).
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ISSN:1937-7975