Special Issue "The Chemical Bond and Bonding"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (1 May 2008)
Dr. Mihai V. Putz
Associate Professor of Theoretical Physical Chemistry, Chemistry Department-West University of Timisoara, Str. Pestalozzi No. 16, Timisoara, RO-300115, Romania
Phone: +40 256 592633
Fax: +40 256 592620
Interests: quantum physical chemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
The Guest Editor's Introduction to the Special Issue
You may have noticed that 90 years have passed since the publication of the cornerstone and perplexing paper of Gilbert Newton Lewis (entitled The Atom and the Molecule, J. Am. Chem. Soc. 1916, 38, 762) from where the quantum chemistry begins it own quest for the elucidation of the nature of chemical bond and bonding. This is the historical argument, a celebration year for chemical bonding, a moment of re-thinking about it.
An epistemological argument can be also formulated. As physical sciences seek the Grand Unifications of the existing Forces in Nature, a similar endeavor seems appropriate in Chemistry as well, since all manifest modes of bonding may be seen as facets of a basic chemical bonding content of different degrees of action, in different contexts and environments.
Then, recently, many exotic chemical situations have been reported, such as sextupole bonds, nano- and bio-molecules and aggregates that need both conceptual and computational explanations. The increased need of molecular design for assessing biotargets through pharmacophores, the practical demands of predictions of acute toxicity of medicines and environmental waste compounds, all these actual realities of chemistry in both its principles and applications deserve a special forum.
Finally, among other reputed journals similar projects have also appeared, thus underlying the importance in revisiting or reviewing the actual modes of bonding. Worth note is the recent 500-page special issue of the Journal of Computational Chemistry (JCC) of January 2007 (www3.interscience.wiley.com/cgi-bin/jissue/113493174).
For all these reasons I strongly believe that a special IJMS issue dedicated to CHEMICAL BOND AND BONDING would be highly appreciated by both theorists and experimentalists exploring the chemical state (for the BOND appellative) and reactivity (for the BONDING one).
On a personal ground I am fully engaged in scientific projects concerning unification of chemical bonding modes through quantum principles and indices. In this respect I bring to your attention my recent invited book chapter “Unifying absolute and chemical electronegativity and hardness density functional formulations through the chemical action concept”, in “Progress in Quantum Chemistry Research”; Erik O. Hoffman (ed.); Nova Publishers: New York, 2007 (in press); (www.novapublishers.com/catalog/product_info.php?products_id=5571) as well my invited expert commentary: “Can quantum-mechanical description of chemical bond be considered complete?”, in “Quantum Chemistry Research Trends”, Mikas P. Kaisas (ed.); Nova Publishers: New York 2007 (in press); (www.novapublishers.com/catalog/product_info.php?products_id=5570).
Therefore, in order to create a high quality platform for communication on the topic, I invite you to actively contribute to the special issue on “The Chemical Bond and Bonding”. As Guest Editor I am ready to examine in-depth all papers submitted for this volume and to provide my remarks to improve them for best publication.
Dr. Mihai V. Putz
Leading Review Papers:
- Lewis, G.N. The Atom and the Molecule. J. Am. Chem. Soc. 1916, 38, 762-785.
- Pauling, L. The Nature of the Chemical Bond. III. The Transition from One Extreme Bond Type to Another. J. Am. Chem. Soc. 1932, 54, 988-1003.
- Feynman, R.P. Forces in Molecules. Phys. Rev. 1939, 56, 340-343.
- Hohenberg, P.; Kohn, W. Inhomogeneous Electronic Gas. Phys. Rev. 1964, 136, B864-B871.
- Kohn, W.; Sham, L.J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
- Deb, B.M. The Force Concept in Chemistry. Rev. Mod. Phys. 1973, 45, 22-43.
- Bamzai, A.S.; Deb, B.M. The Role of Single-Particle Density in Chemistry. Rev. Mod. Phys. 1981, 53, 95-126.
- Kohn, W.; Becke, A.D.; Parr, R.G. Density Functional Theory of Electronic Structure. J. Phys. Chem. 1996, 100, 12974-12980.
- Krokidis, X.; Noury, S.; Silvi, B. Characterization of Elementary Chemical Processes by Catastrophe Theory. J. Phys. Chem. A 1997, 101, 7277-7282.
- Bürgi, H.B. Structure Correlation and Chemistry. Acta Cryst. 1998, A54, 873-885.
- Le Guennec, P. Towards a Theory of Molecular Recognition. Theor. Chem. Acc. 1999, 101, 151-158.
- Ayers, P.W.; Parr, R.G. Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited. J. Am. Chem. Soc. 2000, 122, 2010-2018.
- Ayers, P.W.; Parr, R.G. Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential. J. Am. Chem. Soc. 2001, 123, 2007-2017.
- Ghosh, D.C.; Biswas, R. Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii. Int. J. Mol. Sci. 2002, 3, 87-113.
- Pérez, P.; Andrés, J.; Safont, V.S.; Tapia, O.; Contreras, R. Spin-Philicity and Spin-Donicity as Auxiliary Concepts to Quantify Spin-Catalysis Phenomena. J. Phys. Chem. A 2002, 106, 5353-5357.
- Politzer, P.; Lane, P.; Concha, M.C. Atomic and Molecular Energies in Terms of Electrostatic Potentials at Nuclei. Int. J. Quantum Chem. 2002, 90, 459-463.
- Nalewajski, R.F. Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity. Int. J. Mol. Sci. 2002, 3, 237-259.
- March, N.H. Classic Ionic Crystals and Quantal Wigner Electron Solids: Role of Electron Correlation. Int. J. Quantum Chem. 2003, 92, 11-21
- Bian, Q.; Talman, J.D. Method for Evaluation of Density Functional Integrals in Molecular Calculations. Theor. Chem. Acc. 2004, 112, 141-144.
- Genoni, A.; Sironi, M. A Novel Approach to Relax Extremely Localized Molecular Orbitals: The Extremely Localized Molecular Orbital-Valence Bond Method. Theor. Chem. Acc. 2004, 112, 254-262.
- Kędzierski, P.; Wielgus, P.; Sikora, A.; Sokalski, W.A.; Leszczyński, J. Visualization of the Differential Transition State Stabilization within the Active Site Environment. Int. J. Mol. Sci. 2004, 5, 186-195.
- Tomasi, J. Thirty Years of Continuum Solvation Chemistry: A Review, and Prospects for the Near Future. Theor. Chem. Acc. 2004, 112, 184-203.
- Putz, M.V. Markovian Approach of the Electron Localization Functions. Int. J. Quantum Chem. 2005, 105, 1-11.
- Bredow, T.; Jug, K. Theory and Range of Modern Semiempirical Molecular Orbital Methods. Theor. Chem. Acc. 2005, 113, 1-14.
- Yesylevskyy, S.O.; Kharkyanen, V.N.; Demchenko, A.P. Hierarchical Clustering of the Correlation Patterns: New Method of Domain Identification in Proteins. Biophys. Chem. 2006, 119, 84-93.
- Putz, M.V. Systematic Formulation for Electronegativity and Hardness and Their Atomic Scales within Density Functional Softness Theory. Int. J. Quantum Chem. 2006, 106, 361-389.
- Putz, M.V. Semiclassical Electronegativity and Chemical Hardness. J. Theor. Comp. Chem. 2007, 6, 33-47.
- Bader, R.F.W.; Hernández-Trujillo, J.; Cortés-Guzmán, F. Chemical Bonding: From Lewis to Atoms in Molecules. J. Comput. Chem. 2007, 28, 4-14.
- Kutzelnigg, W. What I Like About Hückel Theory. J. Comput. Chem. 2007, 28, 25-34.
- Alabugin, I.V.; Manoharan, M. Rehybridization as a General Mechanism for Maximizing Chemical and Supramolecular Bonding and a Driving Force for Chemical Reactions. J. Comput. Chem. 2007, 28, 373-390.
- Ab initio methods
- atoms-in-molecule methods
- biological interaction
- Born-Oppenheimer and Non-Born-Oppenheimer modes
- chemical action
- chemical education in treating bonding
- chemical hardness
- configuration interaction
- covalent bond
- density functional theory
- electron deficient molecules
- electronic localization
- enzymic interactions
- frontier orbitals
- fukui function
- gas-phase and solvent reactions
- Hartree-Fock theory
- history of chemical bond
- Hückel methods
- hybridization schemes
- hydrogen bond
- ionic bond
- lone and pair electrons
- meaning of chemical bond
- metallic bond
- molecular orbitals
- molecular quantum information
- natural orbitals
- nature of chemical bond
- octet rule
- orthogonalization schemes
- population analysis
- principles of chemical hardness
- principles of electronegativity
- quantitative structure-activity relationships
- quantitative structure-property relationships
- quantum partition of molecules
- quantum topology of molecules
- reactivity principles
- self-consistent field
- semiempirical methods
- solid state reactions
- unification of the chemical modes of bonding
Review: Chemical Interactions and Their Role in the Microphase Separation of Block Copolymer Thin Films
Int. J. Mol. Sci. 2009, 10(9), 3671-3712; doi:10.3390/ijms10093671
Received: 6 August 2009; Accepted: 14 August 2009 / Published: 25 August 2009| Download PDF Full-text (5091 KB) | View HTML Full-text | Download XML Full-text
Communication: Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition
Int. J. Mol. Sci. 2009, 10(2), 507-517; doi:10.3390/ijms10020507
Received: 23 May 2008; in revised form: 5 January 2009 / Accepted: 7 January 2009 / Published: 5 February 2009| Download PDF Full-text (309 KB) | Download XML Full-text
Int. J. Mol. Sci. 2008, 9(11), 2184-2193; doi:10.3390/ijms9112184
Received: 23 May 2008; in revised form: 20 October 2008 / Accepted: 23 October 2008 / Published: 7 November 2008| Download PDF Full-text (408 KB) | Download XML Full-text
Int. J. Mol. Sci. 2008, 9(9), 1841-1850; doi:10.3390/ijms9091841
Received: 30 July 2008; in revised form: 8 August 2008 / Accepted: 15 August 2008 / Published: 17 September 2008| Download PDF Full-text (695 KB) | Download XML Full-text
Article: Exact and Effective Pair-Wise Potential for Protein-Ligand Interactions Obtained from a Semiempirical Energy Partition
Int. J. Mol. Sci. 2008, 9(9), 1652-1664; doi:10.3390/ijms9091652
Received: 14 February 2008; in revised form: 28 July 2008 / Accepted: 28 August 2008 / Published: 2 September 2008| Download PDF Full-text (319 KB) | Download XML Full-text
Int. J. Mol. Sci. 2008, 9(6), 1050-1095; doi:10.3390/ijms9061050
Received: 30 April 2008; in revised form: 9 June 2008 / Accepted: 10 June 2008 / Published: 26 June 2008| Download PDF Full-text (728 KB) | Download XML Full-text
Int. J. Mol. Sci. 2008, 9(6), 926-942; doi:10.3390/ijms9060926
Received: 29 April 2008; in revised form: 2 June 2008 / Accepted: 2 June 2008 / Published: 2 June 2008| Download PDF Full-text (481 KB) | Download XML Full-text
Int. J. Mol. Sci. 2008, 9(3), 272-298; doi:10.3390/ijms9030272
Received: 4 December 2007; in revised form: 15 February 2008 / Accepted: 26 February 2008 / Published: 12 March 2008| Download PDF Full-text (904 KB) | Download XML Full-text
Article: Chromatographic Retention Times of Polychlorinated Biphenyls: from Structural Information to Property Characterization
Int. J. Mol. Sci. 2007, 8(11), 1125-1157; doi:10.3390/i8111125
Received: 16 August 2007; in revised form: 9 November 2007 / Accepted: 13 November 2007 / Published: 22 November 2007| Download PDF Full-text (372 KB) | View HTML Full-text | Download XML Full-text
Int. J. Mol. Sci. 2007, 8(9), 894-919; doi:10.3390/i8090894
Received: 2 May 2007; in revised form: 25 July 2007 / Accepted: 30 July 2007 / Published: 3 September 2007| Download PDF Full-text (874 KB) | View HTML Full-text | Download XML Full-text
Last update: 11 February 2011