DANES OB 13:00 Preglov kolokvij / The Pregl colloquium

[Brigita Pirc]

Vabilo na Preglov kolokvij / Invitation to the Pregl colloquium


Prof. Ernesto Estrada

University of Strathclyde, Glasgow, U.K.

Email: ernesto.estrada at strath.ac.uk<mailto:ernesto.estrada at strath.ac.uk>

Četrtek / Thursday 21. 6. 2018, ob / at 13:00

Velika predavalnica Kemijskega inštituta / Great Lecture Hall, National Institute of Chemistry;
Hajdrihova 19, Ljubljana, Slovenia

Modern Approaches to
Hückel Molecular Orbital Approach in Chemistry

The Hückel Molecular Orbital (HMO) Approach is 85 years old. The discovery of graphene and quantum dots derived from it has increased the interest in the use of HMO. In this colloquium I will start by a historical introduction of the developments of the HMO method, its uses in chemistry and in physics and the seminal contributions to its development by many bright scientists. Then, I will focus of recent developments on HMO to problems of great theoretical and practical relevance in chemistry and material sciences. First, I will develop a mathematical approach to illustrate the meaning of the HMO total energy of a molecule. In a similar way I will give a structural interpretation of the electron-density matrix of the HMO method and produce new geometric parameters that explain the known relation between bond orders and bond lengths in conjugated molecules. Finally, I will concentrate on the explanation of the phenomenon of destructive quantum interference (QI). In this case I will give a mathematical approach to the study of the Green's function of HMO and will show its connection to QI and several existing physical approaches. I will illustrate all the subjects with a large variety of examples to make easy the understanding of the concepts involved.

info: dr. Marjana Novič marjana.novic at ki.si<mailto:marjana.novic at ki.si>




Brigita Pirc
Odnosi z javnostmi / Public Relations

[KI]

[KI]



Kemijski inštitut / National Institute of Chemistry
Hajdrihova 19
SI-1000 Ljubljana
Slovenija / Slovenia
Telefon / Phone: 00386 1 476 02 25
brigita.pirc at ki.si<mailto:brigita.pirc at ki.si>     www.ki.si<http://www.ki.si/>






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