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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Mehrani, Kheyrollah Jahandide, Shahram Sahebalzamani, Hajar Salimi, Farshid Ghammamy, Shahriare |
| Description | Country affiliation: Iran Author Affiliation: Sahebalzamani H ( Department of Chemistry, Faculty of Science, Ardabil Branch, Islamic Azad University, Ardabil, Iran. sahebalzamanih@yahoo.com) |
| Abstract | Two new aluminate compounds was prepared by the reaction of AlCl(3) with KX (X=SCN(-), CN(-)) in a 1:1 mole ratio. In these salts the aluminum atom is surrounded by three chlorine atoms and a ligand (X=SCN(-), CN(-)). In AlCl(3)SCN anion, the SCN coordinates to the Al through sulfur and AlCl(3)CN anion the CN(-) coordinates to the Al center through carbon. The molecular geometry, vibrational frequencies, energies and natural bond orbital (NBO) in the ground state are calculated by using the DFT (B3LYP) methods with 6-311G* basis sets. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data. |
| ISSN | 13861425 |
| Volume Number | 90 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-05-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Aluminum Compounds Chemistry Chlorides Models, Theoretical Potassium Cyanide Models, Chemical Vibration Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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