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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Abd El-Kaway, Marwa Y. Masoud, Mamdouh S. |
| Description | Country affiliation: Egypt Author Affiliation: Masoud MS ( Chemistry Department, Faculty of Science, Alexandria University, Ibrahimia, P.O. Box 426, Alexandria 21321, Egypt. drmsmasoud@yahoo.com) |
| Abstract | Copper guanine and barbital complexes were prepared and characterized by elemental analyses and spectral measurements. The data typified the formation of stoichiometries 1:1 (M:L) with possible Cu-Cu interaction 'association'. The complexes are with different geometries: square planar, square pyramidal and tetrahedral. The mode of bonding was identified by IR spectra. EPR spectra of the powdered complexes were recorded at X band at the room temperature. Different ESR parameters were calculated and discussed: g(//), g(â ¥), A(//), [g], G, F, K, (2). Molecular modeling techniques and quantum chemical methods have been performed for copper complexes to correlate the chemical structures of the complexes with their physical molecular properties. Bond lengths, bond orders, bond angles, dihedral angles, close contact, dipole moment (µ), sum of the total negative charge (STNC), electronegativity (χ), chemical potential (Pi), global hardness (η), softness (σ), the highest occupied molecular orbital energy (E(HOMO)), the lowest unoccupied molecular orbital energy (E(LUMO)) and the energy gap (ΔE) were calculated using PM3 semi-empirical and Molecular Mechanics (MM+) methods. The study displays a good correlation between the theoretical and experimental data which confirms the reliability of the quantum chemical methods. |
| ISSN | 13861425 |
| Volume Number | 102 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2013-02-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Barbital Chemistry Coordination Complexes Copper Guanine Electron Spin Resonance Spectroscopy Models, Molecular Quantum Theory Spectrophotometry, Infrared Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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