Int. J. Mol. Sci.
(ISSN 1422-0067,
CODEN: IJMCFK)		Special Issue: "The Chemical Bond and Bonding"

The special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry"
mdpi logo

[Editors] [Call for Papers] [Announced Papers] [Published Papers] [Leading Review Papers] [List of Keywords]


Deadline for Manuscript submission: 1 May 2008

 

LogoOf"TheChemicalBondandBonding"

Letter from the Guest Editor – Rationale for the special issue on “The Chemical Bond and Bonding”


Dear Colleague,

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...
 
...read and download the complete letter from the Guest Editor here.
 
Find out more about the Logo of the Special Issue     

 

Editors:

  
Guest Editor: Dr. Mihai V. Putz
Associate Professor of Theoretical Physical Chemistry
Chemistry Department-West University of Timisoara, Str. Pestalozzi No. 16, Timisoara, RO-300115, Romania
Tel.: +40-256-592-633, Fax: +40-256-592-620 E-mail: [email protected]
Web: www.cbg.uvt.ro/mvputz

Call for Papers: download the call for paper message here

Announced Papers:

Type: Article
Title: Preparation and Characterization of Membranes for Proton Exchange Membrane Fuel Cell
Authors: Zar Zar Lin 1, Mya Mya Oo 2, May Zin Lwin 1 and Kyaw Nyein Aye 1
Affiliations: 1 Department of Chemical Engineering, Mandalay technological University, Mandalay, Myanmar
2 Department of Chemical Engineering, Yangon Technological University, Yangon, Myanmar
Abstract: New polymer electrolyte composite membranes and sulfonated polystyrene membranes were prepared and characterized for proton exchange membrane fuel cell. For composite membranes, zeolite having silica to alumina ratio of 0.91 and chitosan having degree of deacetylation over 90% , molecular weight of approximately 105 were used for the preparation of composite membranes. 4% crosslinked chitosan membranes were used as the base membranes and the contents of zeolite were varied as 10% to 60% w/w. The characteristics such as cation exchange capacity, proton conductivity and thickness of the chitosan/zeolite A composite membranes were determined. For sulfonated polystyrene membranes, the sulfonated polystyrene resins were prepared by sulfonation of commercial grade raw polystyrene beads using concentrated sulfuric acid as a sulfonating agent. Sulfonation processes were conducted by varying the sulfonation temperature as well as the duration time of sulfonation. The cation exchange capacities of the prepared resins were evaluated by means of static method. The resins were prepared for 30 minutes sulfonation reaction time at 105 ± 5 0C in acetone and 90 ± 2 0C in methyl ethyl kentone. The ion exchange capacity, proton conductivity and thickness of the 60% zeolite content of the composite membrane are 2.011meq/g, 6.13 ×10-3 S/cm and 0.22 mm, respectively. The cation exchange capacity, proton conductivity and thickness of the sulfonated polystyrene membranes are 2.81 meq/g, 3.11 meq/g, 2.6 × 10-6 S/cm, 2.96 × 10-6 S/cm and 0.09 mm, 0.09 mm, respectively. Those of Nafion 117 were 0.87 ± 0.09 meq/g, 9.2×10-2 ± 2×10-3 S/cm, respectively.

Manuscript ID: IJMS-23-06
Type: Full Research Paper
Title: Non-bonding forces and the structure and properties of covalently bonded materials
Authors: Mihai Popescu
Affiliations: National Institute R&D of Materials Physics, 077125-Bucharest-Măgurele, P. O. Box. Mg. 7, ROMANIA; e-mail: [email protected]
Abstract: In covalently bonded materials including large molecules there are staggered (trans) and eclipsed (cis) bonds. The rotation of the bonding directions of an atom or a part of the molecule with respect to those of another atom or another molecular part is accompanied by the change in the internal potential energy of the assembly of atoms. This rotation can be hindered by energy barriers that are related to non-bonding forces. Both lone-pair electrons and bonding electrons determines the characteristics of the rotation barrier in various types of materials. It is well-known that the non-bonding forces are responsible for the structural properties, including conformation of biochemical entities and macromolecular chains. We show that in covalent non-crystalline semiconductors and dielectric glasses these forces are responsible for the specific phenomena, as e.g. anisotropy of light transmission, polarization of light and various chiral properties. The amorphous chalcogenides that are characterized by lone pair electrons exhibit strong photo-induced anisotropy. We have demonstrated that this anisotropy is related to specific rotational orientation of the atom covalent, oriented bonds around the axial bond between two atoms. The formation of the intermediate (Boolchand) phase, evidenced firstly in chalcogenides and, recently, in oxides and other kind of materials, seems to be, also, related to the non-bonding forces between atoms. The self-organization phenomenon in the Boolchand phase is stimulated, besides the stress-free character of that phase, by the dominance of the non-bonding forces between different parts of the molecular fragments. Using the structural modeling approach for the case of non-crystalline silicon, we have shown that, in general, the tetrahedrally bonded solids exhibit a dihedral angle distribution that illustrates the competition between the eclipsed and staggered bonds. The contribution of the non-bonding forces has been simulated in the frame of a Monte-Carlo computing program using a sinusoidal potential with minima for the staggered disposal of the atoms. It was shown that the final arrangement of the atomic network depends on the hindrance to the rotation, determined by the non-equilibrium conditions of glass formation.     

Manuscript ID: IJMS-23-01
Type: Review
Title: Chemical Interactions and Their Role in Nanoscale Self-assembly of Block Co-Polymers
Authors: Michael Morris
Affiliations: Department of Chemistry, University College Cork, Centre for Adaptive Nanostructures and Nanodevices, Trinity College Dublin, Tel.: +353 214902180; Fax: +353 214274097; E-mail: [email protected]
Abstract: Download the Abstract

Manuscript ID: IJMS-23-10
Type: Full Research Paper
Title: A Quantum Mechanical Localized Molecular Orbit Study of Bonding and Hybridisation in Some Electron Donor-Acceptor Complexes of Borane and Simple Ligands
Authors: Dulal C. Ghosh
Affiliations: Department of Chemistry, University of Kalyani, Kalyani-741235, India; E-mails: [email protected], [email protected]; Fax: +91 33 25828282
Abstract: Download the Abstract
 
Published Papers:

Open Access
Kalapatapu V.V.M. Sairam 1, Roop K. Khar 1,*,  Rama Mukherjee 2  and Swatantra K. Jain 3
1 Department of Pharmaceutics,  Faculty of Pharmacy, Jamia Hamdard (Hamdard University), New Delhi-110062, India; E-mail: [email protected]; E-mail: [email protected]; [email protected]
 2 Dabur Research Foundation, 22 Site IV, Sahibabad, Ghaziabad - 201010 U.P, India; E-mail: [email protected]
3 Department of Biotechnology, Faculty of Science, Jamia Hamdard (Hamdard University), New Delhi - 110062, India; E-mail: [email protected]
* Author to whom correspondence should be addressed; Tel: 91-11-26059688, 9676, 9678 Extn 5605 (O); Fax: 91-11-2605 9663;  E-mail: [email protected], [email protected]
Received: 2 May 2007; in revised form: 25 July 2007 / Accepted: 30 July 2007 / Published: 3 September 2007
Full Research Paper: Three Dimensional Pharmacophore Modelling of Monoamine oxidase-A (MAO-A) inhibitors
Int. J. Mol. Sci. 2007, 8, 894-919 (PDF format, 874K)

Open Access
Lorentz Jäntschi 1, Sorana D. Bolboaca 2,* and Mircea V. Diudea 3
1 Technical University of Cluj-Napoca, 103-105 Muncii Bvd, Cluj-Napoca, 400641 Romania; E-mail: [email protected]
2 “Iuliu Hatieganu” University of Medicine and Pharmacy Cluj-Napoca, 6 Louis Pasteur, Cluj-Napoca, 400349 Romania
3 Babes-Bolyai University, 11 Arany Janos, Cluj-Napoca, 400028, Romania;E-mail: [email protected]
* Author to whom correspondence should be addressed; Tel.: +4-0264-431697; Fax: +4-0264-593847; E-mail: [email protected]; Web: http://sorana.academicdirect.ro
Received: 16 August 2008; in revised form: 9 November 2007 / Accepted: 13 November 2007 / Published: 22 November 2007
Full Research Paper: Chromatographic Retention Times of Polychlorinated Biphenyls: from Structural Information to Property Characterization
Int. J. Mol. Sci. 2007, 8, 1125-1157 (PDF format, 341K)

Open Access
Cynthia Kolb Whitney
141 Rhinecliff Street, Arlington, MA 02476-7331, USA; E-mail: [email protected]
Received: 4 December 2007; in revised form: 15 February 2008 / Accepted: 26 February 2008 / Published: 12 March 2008
Full Research Paper: Closing in on Chemical Bonds by Opening up Relativity Theory
Int. J. Mol. Sci. 2008, 9, 272-298 (PDF format, 387K)

Open Access
Elfi Kraka 1 and Dieter Cremer 1,2,*
1 Department of Chemistry, University of the Pacific, 3601 Pacific Avenue, Stockton, CA 95211, USA
2 Department of Chemistry and Department of Physics, University of the Pacific, 3601 Pacific Avenue, Stockton, CA 95211, USA
E-mails: [email protected]; [email protected]
* Author to whom correspondence should be addressed; E-Mail: [email protected]; Tel. +1-209-946-6201
Received: 29 April 2008; in revised form: 2 June 2008 / Accepted: 2 June 2008 / Published:
Article: Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes
Int. J. Mol. Sci. 2008, 9, 926-942 (PDF format, 481K); DOI: 10.3390/ijms9060926

Open Access
Mihai V. Putz
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West
University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
E-mails: [email protected] or [email protected]; Web: www.cbg.uvt.ro/mvputz.
Received: 30 April 2008; in revised form: 9 June 2008 / Accepted: 10 June 2008 / Published: 26 June 2008
Review: Density Functionals of Chemical Bonding
Int. J. Mol. Sci. 2008, 9, 1050-1095 (PDF format, 729K); DOI: 10.3390/ijms9061050

Open Access
Alexandre R. F. Carvalho 1, André T. Puga 2 and André Melo 1,*
1 REQUIMTE/Department of Chemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal. E-Mail: [email protected] (A. C.)
2 DEMEGI, Faculty of Engineering, University of Porto, Rua Dr Roberto Frias, 4200-465 Porto, Portugal. E-Mail: [email protected] (A. P.)
* Author to whom correspondence should be addressed; E-Mail: [email protected] (A. M.); Tel. + 351-223-401-400; Fax: +351-222-008-628; URL: http://www.fc.up.pt/pessoas/asmelo
Received: 14 February 2008; in revised form: 28 July 2008 / Accepted: 28 August 2008 / Published: 2 September 2008
Article: Exact and Effective Pair-Wise Potential for Protein-Ligand Interactions Obtained from a Semiempirical Energy Partition
Int. J. Mol. Sci. 2008, 9, 1652-1664 (PDF format, 320K); DOI: 10.3390/ijms9091652

Open Access
Zdeněk Slanina 1,*, Filip Uhlík 2, Shyi-Long Lee 3, Ludwik Adamowicz 4 and Shigeru Nagase 1
1 Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan
2 School of Science, Charles University, 128 43 Prague 2, Czech Republic
3 Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan
4 Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA
* Author to whom correspondence should be addressed; E-Mail: [email protected]
Received: 30 April 2008; in revised form: 8 August 2008 / Accepted: 15 August 2008 / Published: 17 September 2008
Article: Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics
Int. J. Mol. Sci. 2008, 9, 1841-1850 (PDF format, 695K); DOI: 10.3390/ijms9091841

Leading Review Papers:

  1. Lewis, G.N. The Atom and the Molecule. J. Am. Chem. Soc. 1916, 38, 762-785.
  2. 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.
  3. Feynman, R.P. Forces in Molecules. Phys. Rev. 1939, 56, 340-343.
  4. Hohenberg, P.; Kohn, W. Inhomogeneous Electronic Gas. Phys. Rev. 1964, 136, B864-B871.
  5. Kohn, W.; Sham, L.J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
  6. Deb, B.M. The Force Concept in Chemistry. Rev. Mod. Phys. 1973, 45, 22-43.
  7. Bamzai, A.S.; Deb, B.M. The Role of Single-Particle Density in Chemistry. Rev. Mod. Phys. 1981, 53, 95-126.
  8. Kohn, W.; Becke, A.D.; Parr, R.G. Density Functional Theory of Electronic Structure. J. Phys. Chem. 1996, 100, 12974-12980.
  9. Krokidis, X.; Noury, S.; Silvi, B. Characterization of Elementary Chemical Processes by Catastrophe Theory. J. Phys. Chem. A 1997, 101, 7277-7282.
  10. Bürgi, H.B. Structure Correlation and Chemistry. Acta Cryst. 1998, A54, 873-885.
  11. Le Guennec, P. Towards a Theory of Molecular Recognition. Theor. Chem. Acc. 1999, 101, 151-158.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. March, N.H. Classic Ionic Crystals and Quantal Wigner Electron Solids: Role of Electron Correlation. Int. J. Quantum Chem. 2003, 92, 11-21
  19. Bian, Q.; Talman, J.D. Method for Evaluation of Density Functional Integrals in Molecular Calculations. Theor. Chem. Acc. 2004, 112, 141-144.
  20. 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.
  21. 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.
  22. Tomasi, J. Thirty Years of Continuum Solvation Chemistry: A Review, and Prospects for the Near Future. Theor. Chem. Acc. 2004, 112, 184-203.
  23. Putz, M.V. Markovian Approach of the Electron Localization Functions. Int. J. Quantum Chem. 2005, 105, 1-11.
  24. Bredow, T.; Jug, K. Theory and Range of Modern Semiempirical Molecular Orbital Methods. Theor. Chem. Acc. 2005, 113, 1-14.
  25. 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.
  26. 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.
  27. Putz, M.V. Semiclassical Electronegativity and Chemical Hardness. J. Theor. Comp. Chem. 2007, 6, 33-47.
  28. 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.
  29. Kutzelnigg, W. What I Like About Hückel Theory. J. Comput. Chem. 2007, 28, 25-34.
  30. 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.
Keywords:  

Ab initio methods Gas-phase and solvent reactions Octet rule
Atoms-in-molecule methods Hartree-Fock theory Orthogonalization schemes
Biological interactions History of chemical bond Population analysis
Biomolecules Hückel methods Principles of chemical hardness
Born-Oppenheimer and Non-Born-Oppenheimer modes Hybridization schemes Principles of electronegativity
Catalysis Hydrogen bond Quantitative structure-activity relationships
Chemical action Hypervalences Quantitative structure-property relationships
Chemical education in treating bonding Interfaces Quantum partition of molecules
Chemical Hardness Ionic bond Quantum topology of molecules
Clusters Lone and pair electrons Reactivity Principles
Configuration interaction Macromolecules Self-consistent field
Covalent bond Meaning of chemical bond Semiempirical methods
Density functional theory Metallic bond Softness
Electron deficient molecules Molecular orbitals Solid state reactions
Electronegativity Molecular quantum information Unification of the chemical modes of bonding
Electronic localization Nanosystems Valence
Enzymic interactions Natural orbitals
Frontier orbitals Nature of chemical bond
Fukui function

Webmaster: [email protected]. Updated on 18 September 2008