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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Abdel Ghani, Nour T. Mansour, Ahmed M. |
| Description | Country affiliation: Egypt Author Affiliation: Abdel Ghani NT ( Chemistry Department, Faculty of Science, Cairo University, Gamaa Street, Giza 12613, Egypt. noureta2002@yahoo.com) |
| Abstract | In the present work, structural studies on 2-chloromethyl-1H-benzimidazole hydrochloride have been performed extensively by X-ray crystallography, (1)H NMR, FT-IR, UV/vis, and elemental analysis. The title compound crystallizes in a monoclinic space group P2(1)/c with a=7.1982 (3) Å, b=9.4513 (5) Å, c=14.0485 (7) Å and ß=102.440 (3)° forming an infinite chain structure parallel to 'b' axis through the intermolecular hydrogen bond. Optimized geometrical structure, harmonic vibrational frequencies, natural bonding orbital (NBO) and frontier molecular orbitals (FMO) were obtained by DFT/B3LYP method combined with 6-31G(d) basis set. TD-DFT calculations help to assign the electronic transitions. The (1)H NMR chemical shifts were computed at the B3LYP/6-311+G(2d,p) level of theory in different solvents by applying GIAO method using the polarizable continuum model (PCM). The title compound was screened for its antibacterial activity referring to Tetracycline as a standard antibacterial agent. |
| ISSN | 13861425 |
| Volume Number | 86 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-02-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Benzimidazoles Chemistry Pharmacology Models, Chemical Quantum Theory Absorption Drug Effects Anti-infective Agents Bacteria Crystallography, X-ray Electrons Hydrogen Bonding Magnetic Resonance Spectroscopy Microbial Sensitivity Tests Models, Molecular Molecular Conformation Solvents Spectrophotometry, Infrared Surface Properties 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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