Royal Society of Chemistry Chemical Modelling: Volume 14 (Specialist Periodical Reports - Chemical Modelling)

Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. From the Back Cover Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Excerpt. © Reprinted by permission. All rights reserved. Chemical Modelling Volume 14 By J.-O. Joswig, M. Springborg The Royal Society of Chemistry Copyright © 2018 The Royal Society of Chemistry All rights reserved. ISBN: 978-1-78801-004-7 Contents Preface Michael Springborg and Jan-Ole Joswig, v, Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds Heike Fliegl, Rashid Valiev, Fabio Pichierri and Dage Sundholm, 1, Atomistic modeling for molecular electronics and spintronics: successes and challenges Carmen Herrmann, 43, Recent progress on fermionic exchange symmetry Carlos L. Benavides-Riveros, 71, Dynamics and electronic structure of atomic clusters Patricio Fuentalba, Roberto Donoso and Carlos Cárdenas, 107, Clusters as catalysts: advantages and challenges Shuchi Gupta, Navjot Kaur, Indu Kumari and Neetu Goel, 126, Modeling the oxidation mechanism of pyrite and arsenopyrite – connection to acid rock drainage Hélio Anderson Duarte, Egon Campos Dos Santos, Juliana Cecília de Mendonça Silva, Guilherme Ferreira de Lima and Heitor Avelino de Abreu, 162, Energetic processing of PAHs: isomerisation and dissociation Aude Simon and Mathias Rapacioli, 195, From graphene to borophene the fascinating 2D materials Ihsan Boustani, 217, CHAPTER 1 Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds Heike Fliegl, Rashid Valiev, Fabio Pichierric and Dage Sundholm DOI: 10.1039/9781788010719-00001 1 Introduction The scientific interest in porphyrinoid based materials is steady growing, since porphyrinoids are not only of biological relevance, but they also show interesting spectroscopic properties that link them to many possible applications such as near infrared dyes, photovoltaic dyes, field-effect transistors, nonlinear optical materials and nanoelectronic devices. Biomedical applications of porphyrinoids are of particular importance specially for photomedical applications in cancer treatment, such as photodynamic therapy, multimodal imaging, drug delivery and biosensing. Porphyrinoids show also an ability to form complexes with metals with unusual oxidation states and are therefore relevant for catalysis. The classic porphyrin molecule can formally be regarded as four pyrrole rings connected to each other by methin bridges. Depending on the localization of the two inner pyrrolic hydrogen atoms the molecule is labeled cis- or trans-porphyrin. However, at room temperature the inner hydrogens generally move around inside the porphyrin ring. The more general term porphyrinoids is used for a class of molecules that share the classical porphyrin structure for the macroring but differ for example by bearing various substituents or heteroatoms. Classic porphyrins, chlorins and bacteriochlorins are aromatic molecules satisfying Hücke