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: mvputz@cbg.uvt.ro, mv_putz@yahoo.com
Web: www.cbg.uvt.ro/mvputz

   

Editorial Advisory Board:

Call for Papers: download the call for paper message here

Announced Papers:

Manuscript ID: IJMS-23-08
Type: Full Research Paper
Title: Nickel(II)-bis-triphenylphosphine-arylazoimidazole complexes : Synthesis, Electrical conductivity, electrochemistry and spectroscopic charecterization
Authors: Prithwiraj Byabartta
Affiliations: Departmento de Quimica Inorganica-ICMA, The Universidad de Zaragaza-CSIC, Zaragaza-50009, Spain; E-mail: prithwis33@yahoo.com
Abstract: Reaction of [Ni(PPh3)2Cl2/Br2] with AgOTf in dichloromethane medium followed ligand addition leads to [Ni(PPh3)2(OSO2CF3)2] and then [Ni(PPh3)2(RaaiR)](OSO2CF3)2 [RaaiR/ = p-R-C6H4-N=N-C3H2-NN-1-R/, (1-3), abbreviated as N,N/-chelator, where N(imidazole) and N(azo) represent N and N/, respectively; R = H (a), Me (b), Cl (c) and R/ = Me (1), CH2CH3 (2), CH2Ph (3), OSO2CF3 is the triflate anion]. 31P {1H} NMR confirm that due to the two phosphorus atoms interaction in the azoimine symmetrical environment resulting one sharp peaks. The 1H NMR spectral measurements suggest azoimine link is present with lot of phenyl protons in the aromatic region. 13C (1H) NMR spectrum show a lot of different resonance due to presence of different carbon atoms in the molecule. In the 1H-1H COSY spectrum of the present complexes and contour peaks in the 1H-13C HMQC spectrum in the present complexes, assign the solution structure and stereoretentive conformation in each complexes. This complex shows a semi-conducting behavior from 110 to 290 K with a room temperature conductivity of 1.7 *10_2 S cm_1.

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: mpopescu@infim.ro
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: m.morris@ucc.ie
Abstract: Download the Abstract

Manuscript ID: IJMS-23-02
Type: Review
Title: Density Functionals of Chemical Bonding
Authors: Mihai V. Putz
Affiliations: Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania; E-mails: mvputz@cbg.uvt.ro or mv_putz@yahoo.com
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: dcghosh1@rediffmail.com, dcghosh@gmail.com; Fax: +91 33 25828282
Abstract: Download the Abstract

Manuscript ID: IJMS-23-11
Type: Review
Title: Hydrogen Bonding Dynamics of Organic Chromophores in Solution
Authors: Keli Han
Affiliations: State Key Lab. of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023, P. R. China
Abstract: In this article, our recent theoretical studies on the hydrogen bonding dynamics for some organic chromophores in solution have been reviewed. The electronic and infrared spectra of the hydrogen-bonded solute-solvent complexes in electronically excited states have been investigated using time-dependent density functional theory (TDDFT) method. We have demonstrated for the first time that the intermolecular hydrogen bonds between coumarin 102 (C102) and hydrogen donating solvents are strengthened in the electronically excited state by theoretically monitoring the stretching modes of C=O and H–O groups. It has also been demonstrated that the intermolecular hydrogen bond C=O---H–O between fluorenone (FN) and methanol (MeOH) molecules is significantly strengthened in the electronically excited state upon photoexcitation of the hydrogen-bonded FN-MeOH complex. The intermolecular hydrogen bond strengthening in electronically excited states can be used to explain well all the spectral features of fluorenone chromophore in alcoholic solvents. Moreover, the ultrafast intermolecular photoinduced electron transfer (ET) reaction from alcoholic solvent to oxazine 750 (OX750) chromophore has been confirmed and proposed to account for the drastic fluorescence quenching behaviors for OX750 in alcoholic solvents. We demonstrated that this ultrafast intermolecular ET can be facilitated by the excited-state hydrogen bond strengthening.

Manuscript ID: IJMS-23-13
Type: Full Research Paper
Title: On the Nature of Actinide-Actinide and Lanthanide-Lanthanide Bond. Theoretical Study of the Chemical Bond.
Authors: Anibal Sierraalta 1,*, Rafael Añez 1, Guillermo Martorell 1 and Elena Ehrmann 2
Affiliations: 1 Laboratorio de Química Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apartado 21827, Caracas 1020-A, Venezuela. 2 Departamento de, Procesos y Sistemas, Universidad Simón Bolívar, Valle de Sartenejas, Baruta-Edo Miranda, Venezuela. * Author to whom corerspondace should be addressed; E-mail: asierral@ivic.ve
Abstract: Density Functional calculations were carried out to analyze the nature of the multiple bonds in lanthanides and actinides homonuclear, heteronuclear diatomic molecules and their halides. Different functionals were employed. In most functionals tested, it was found great convergence problems to achieve the SCF solution. Among the functional tested only B3LYP, B3PW912 and X3LYP presented minor convergence problems. The analysis of the bonds is performed using the orbital molecular theory and the topological theory AIM. The critical points of the electronic density as well as the critical points of the Lapalcian of the electronic density are analyzed. Depending on the nature of the rare earth and the electronic state, the bond order changes from single to sextuple.
 
Manuscript ID: IJMS-23-14
Type: Full Research Paper
Title: Corrosion inhibition of benzotriazole derivatives for N80 steel in acid solution and their adsorption behavior at Fe surface
Authors: Junping Zhang, Qiuyu Zhang, Xiaodong Fan, Hongxia Yan, Fangli Liu, Junwei Gu
Abstract: Four benzotriazole derivatives, DMAMBTA, MMBTA, PDMBTA and BTAMPA, were synthesized by microwave irradiation. And their inhibition performance in 5%HCl wase measured by weight loss method. And the adsorption behavior of the four compounds at Fe surface was studied by the molecular dynamics simulation and the quantum chemistry calculations. Results showed that the four benzotriazole derivatives had good inhibition effect for N80 steel in the used acid solution. DMAMBTA, MMBTA and PDMBTA were adsorbed onto Fe surface with the benzotriazle ring parallel to the surface. The whole molecular skeleton of BTAMPA was in one plane and both of the benzotriazole ring and the benzene ring were parallel to Fe surface. The interaction energy of the four inhibitors mainly came from the vdw interaction between inhibitors and Fe surface.
 
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: kalapatapusai@gmail.com; E-mail: rkkhar@jamiahamdard.ac.in; roopkhar@hotmail.com
2 Dabur Research Foundation, 22 Site IV, Sahibabad, Ghaziabad - 201010 U.P, India; E-mail: ramam@dabur.com
3 Department of Biotechnology, Faculty of Science, Jamia Hamdard (Hamdard University), New Delhi - 110062, India; E-mail: sk608@rediffmail.com
* Author to whom correspondence should be addressed; Tel: 91-11-26059688, 9676, 9678 Extn 5605 (O); Fax: 91-11-2605 9663;  E-mail: rkkhar@jamiahamdard.ac.in, roopkhar@hotmail.com
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: lori@academicdirect.org
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: diudea@chem.ubbcluj.ro
* Author to whom correspondence should be addressed; Tel.: +4-0264-431697; Fax: +4-0264-593847; E-mail: sbolboaca@umfcluj.ro; 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: Galilean_Electrodynamics@comcast.net
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)
 

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: ijms@mdpi.org. Updated on 12 March 2008