Advances in Chemical Modeling. Volume 5

Mihai V. Putz (Editor)
Laboratory of Computational and Structural Physical-Chemistry for Nanosciences and QSAR, Department of Biology-Chemistry,West University of Timişoara, Timișoara, Romania

Series: Chemistry Research and Applications
BISAC: SCI013000

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In the 1970s, when something like chemical graph theory and molecular topology arose, the quantum chemical community began to criticize it, mainly with the argument that it reduced chemistry to mathematics, to empty meaningless numbers, to non-physical interpretable indices, to a combinatory without synthesis counterpart, to an algebra (matrices and polynomials) exercise; moreover, since the kenographs were mainly the objects of the chemical graph theory study, i.e. the chemical structures’ skeleton (mostly of carbon-based contents) excluded the hydrogen structural influence (the most abundant element of universe) and even the hetero-atom combination, i.e. the essence of chemistry combinations.

Therefore, so what for a whole theory of chemistry just for the carbon skeleton-based compounds? Years passed and the tension between the chemical graph theory/topology indices and the consecrated quantum chemistry/chemical reactivity indices continued, with fruitful results on both sides. It wasn’t until the XXI century that arose the so-called nanoscience tendency to unify all natural sciences that work using models of causes at the nano-level of matter to describe and predict meso- to micro-/macro- chemistry (i.e. the chemistry of materials nowadays) with certain influences in bio-/eco-/pharmaco- toxicology and environment, so in everyday life and a sustainable (or not) future on planet Eaarth (double “aa” is for emergency)!

The dawn of the XXI century brings the fertile idea that nanosystems are benchmarks of extended carbon systems, whose nano-precursors are benzenoids’ condensations, so reviving in a surprising manner the interest of chemical graph theory first and then on its quantitative output through topological indices; yet, nowadays the challenge is double: nanochemistry should “color” the topology with quantum information and be applied to medium-to larger systems. The kenographs are no longer a problem as far-extended saturated systems are under focus; moreover, what is abstracted for graphs and nano-skeletons may work for Carbon as well as for Silicium, so opening/preparing the next stage in nanochemistry – the chemistry of Silicium, with so much promise to connect with long-expected first nano-tronic devices on a main stream level with harvesting, ecology, and sustainability effects in economy and social life! Aiming to document this undeniable nano-chemistry future, the present volume, while continuing the series, contains world-class research. (Imprint: Nova)

Preface: Modeling Nano-Chemistry
(Mihai V. Putz, Laboratory of Computational and Structural Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, West University of Timișoara, Timișoara, Romania)

STRUCTURAL PHYSICAL CHEMISTRY

Chemical Orthogonal Spaces (COSs): From Structure to Reactivity to Biological Activity
(Mihai V. Putz, Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Timişoara, Romania)

Bonding in Orthogonal Space of a Chemical Structure: From in Cerebro to in Silico
(Mihai V. Putz, Laboratory of Computational and Structural Physical Chemistry for Nanosciences and QSAR,
Biology-Chemistry Department, West University of Timişoara, Timişoara, Romania)

Thermolysis Reaction in Diperoxide and the Effect of Functional Groups
(M.B. Reguera, S.G. Frette, Mariela Profeta, J.M. Romero, N.L. Jorge, and E.A. Castro, Universidad Nacional del Chaco Austral, Comandante Fernandez 755-Presidencia Roque Sáenz Peña Chaco-Argentina)

Do the Fukui Function and Local Softness Specify the Softest and Hardest Regions of Porphyrin?
(Nazmul Islam and Minakshi Das, Department of Basic Sciences & Humanities/Chemistry, Techno Global-Balurgaht,
Balurghat, India)

Theoretical Investigation on β-Cyclodextrin Inclusion Compounds with Protonated Sulconazole by Semi-Empirical AM1 and PM3 Calculations
(Adrian Fifere, Narcisa Marangoci, Mariana Pinteala, and Bogdan C. Simionescu, Centre of Advanced Research in Bionanoconjugates and Biopolymers, “Petru Poni” Institute of Macromolecular Chemistry, Iasi, Romania)

Hyper-Graphenes
(Mircea V. Diudea, Babes-Bolyai University, Cluj, Romania, Faculty of Chemistry and Chemical Engineering,
Department of Chemistry, Cluj, Romania)

STRUCTURAL COMPUTATIONAL CHEMISTRY

A Computational Study on Tautomerism of NTO
(Lemi Türker, Taner Atalar, and Emel Yildiz, Middle East Technical University, Department of Chemistry, Ankara, Turkey)

Computational Studies on Some Novel Energetic Materials: Mono, Di and Oligonitro-1, 3-Oxazetidines
(Lemi Türker and Taner Atalar, Middle East Technical University, Department of Chemistry, Ankara, Turkey)

Modeling Parameters of Interest in Sol-Gel Process
(Adrian Beteringhe, Maria Zaharescu, and Virgil Badescu, Institute of Physical Chemistry “Ilie Murgulescu” of the Romanian Academy, Bucharest, Romania)

The “Catalytic Borderline” between Universality and Non-Universality of P Systems
(Gheorghe Paun, Institute of Mathematics of the Romanian Academy, Bucures¸ti, Romania, and Department of Computer Science and Artificial Intelligence, University of Sevilla, Sevilla, Spain)

NANOCHEMISTRY BY GRAPH THEORY

Extremal Trees, Unicyclic and Connected Graphs with respect to Harmonic Index
(A. Zolfi and A. R. Ashrafi, Department of Mathematics, Faculty of Mathematics, Statistics and Computer Science, University of Kashan, Kashan, I. R. Iran)

How Can We Design Graphs with the Prescribed Topological Indices? The Worked-Out Examples of the Celebrated 80’s for Sandy Balaban
(Haruo Hosoya, Ochanomizu University (Emeritus), Tokyo, Japan)

From Substituted Derivatives to Substitution Profiles, Some New Possibilities of the Polya’s Enumeration Techniques
(Serge S. Tratch and Nikolai S. Zefirov, Department of Chemistry, M.V. Lomonosov Moscow State University,
Moscow, Russian Federation)

Speculative Approximations to a Klein Bottle Partner for a Toroidal Polyhex
(E. C. Kirby and R. B. Mallion, Resource Use Institute, Pitlochry, Scotland, UK, and other)

Regularities in the Eigenvalues of Matching (Acyclic) Polynomials
(Jerry Ray Dias, Curators' Professor of Chemistry and Medicine, Department of Chemistry, University of Missouri, Kansas City, US)

NANOCHEMISTRY by MOLECULAR TOPOLOGY

An Alternative to the Standard PMO Theory of Conjugated Hydrocarbons in Terms of Overlap Topologies
(V. Gineityte, Institute of Theoretical Physics and Astronomy, Vilnius University, Vilnius, Lithuania)

Refutations, Results and Conjectures about the Balaban Index
(Mustapha Aouchiche, Gilles Caporossi, and Pierre Hansen, Curators' Professor of Chemistry and Medicine
Department of Chemistry, University of Missouri, Kansas City, USA)

On the Novel Balaban-Like and Balaban-Detour-Like Molecular Descriptors
(Bono Lucic, Ivan Sovic, Drago Beslo, Dejan Plavsic, Drazen Vikic-Topic, and Nenad Trinajstic, NMR Center, The Rugjer Bošković Institute, Zagreb, Croatia)

Development of Models for CB2 Cannabinoid Receptor Agonist Activity Using Refined General Randic Indices
(Monika Singh, Sunil Gupta, Viney Lather, and A. K. Madan, Faculty of Pharmaceutical Sciences, M. D. University, Rohtak, India)

Computing Randic, Geometric-Arithmetic and Atom-Bond Connectivity Indices of Circumcoronene Series of Benzenoid
(Mohammad Reza Farahani, Department of Applied Mathematics, Iran University of Science and Technology (IUST), Narmak, Tehran, Iran)

Atom Bond Connectivity and Geometric-Arithmetic Indices of HAC5C7[p,q] Nanotube
(Mohammad Reza Farahani, Department of Applied Mathematics, Iran University of Science and Technology (IUST), Narmak, Tehran, Iran)

Computing GA5 Index of V-Phenylenic Nanotubes and Nanotori
(Mohammad Reza Farahani, Department of Applied Mathematics, Iran University of Science and Technology (IUST), Narmak, Tehran, Iran)

QSAR

How Useful is a Relationship?
(Lionello Pogliani, Jesus Vicente de Julian-Ortiz, and Emili Besalu, Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, Burjassot (València), Spain)

The Importance of the QSAR-QSPR Methodology to the Theoretical Study of Pesticides
(Pablo R. Duchowicz and Eduardo A. Castro, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
(INIFTA, CCT La Plata-CONICET), Casilla de Correo, La Plata, Argentina)

Computational and Quantum Chemistry Studies for Quantitative Structure – Activity Relations
(Adrian Chiriac, Petre T. Frangopol, and Zeno Simon, West University of Timisoara, Biology-Chemistry Department, Timisoara, Romania)

Spectral-Diagonal Approach of Structure-Property (Activity) Relationships: SD-QSP(A)R. The General Formalism
(Mihai V. Putz, Laboratory of Computational and Structural Physical Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, West University of Timişoara, Timişoara, Romania)

EDUCATIONAL CHEMSITRY AND RELATED PHYSICAL SCIENCES

The Aromaticity of Benzene and the Lack of Aromaticity of Cyclooctatetraene: Is Our Calorimetric Perspective a Manifestation of Convenience, Anthropocentrism, or Folksonomy
(Kathleen F. (Kay) Edwards, Stefan Perisanu, and Joel F. Liebman, Doctor of Management Program, Graduate School, University of Maryland University College, Largo, MD, US)

On the Existence and Energetics of o- and p-Benzoquinone and their Derivatives: Additional Understanding from the Vantage Point of the Conceptual Trichotomy of Convenience, Anthropocentrism and Folksonomy
(Kathleen F. Edwards, Errol Lewars, and Joel F. Liebman, Doctor of Management Program, The Graduate School, University of Maryland University College, USA, and others)

Normalization of Atomic Space Theory
(Jim Sawyer, Six Dimension Design, Buffalo, NY, US)

The History of the Generation of Cubic Graphs
(Gunnar Brinkmann, Jan Goedgebeur, and Nico Van Cleemput, Ghent University, Department Applied Mathematics,
Computer Science and Statistics, Ghent, Belgium)

Quantifying the Effect that Nitrogen, Oxygen and Water Have on Night-to-Day Warming Trends at Ground Level
(Darko Butina, Chemomine, Letchworth Garden City, Hertfordshire, UK)

The First Letters of the Alphabet
(Solomon Marcus, Stoilow Institute of Mathematics, Romanian Academy, Bucharest, Romania)

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