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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Badawi, Hassan M. Ali, Shaikh A. Förner, Wolfgang |
| Description | Author Affiliation: Badawi HM ( Department of Chemistry, King Fahd University of Petroleum & Minerals (KFUPM), Dhahran 31261, Saudi Arabia. Electronic address: hbadawi@kfupm.edu.sa.); Förner W ( Department of Chemistry, King Fahd University of Petroleum & Minerals (KFUPM), Dhahran 31261, Saudi Arabia.); Ali SA ( Department of Chemistry, King Fahd University of Petroleum & Minerals (KFUPM), Dhahran 31261, Saudi Arabia.) |
| Abstract | The structure, vibrational and (1)H and (13)C NMR spectra of the local anesthetic drug lidocaine were investigated by the B3LYP/6-311G(∗∗) calculations. The molecule was predicted to have the non-planar cis (NCCNâ ¼0°) structures being about 2-6kcal/mol lower in energy than the corresponding trans (NCCNâ ¼180°) forms. The calculated NCCN (9.6°) and CNCC (-132.2°) torsional angles were in a good qualitative agreement with the reported X-ray angles (3.1 and 13.0°, -102.67 and -77.9°, respectively, for H-bonded dimers). The Gibbs energy of solution of lidocaine in formamide, water, dimethylsulfoxide, acetonitrile, methanol, ethanol and chloroform solutions was estimated at the B3LYP level. The predicted affinity of lidocaine toward the alcohols, acetonitrile and chloroform solutions was in excellent agreement with the reported experimental solubility of the drug in organic solvents. The analysis of the observed vibrational spectra is consistent with the presence of lidocaine in only one conformation at room temperature. The (1)H and (13)C NMR spectra of lidocaine were interpreted by experimental and DFT calculated chemical shifts of the drug. The RMSD between experimental and theoretical (1)H and (13)C chemical shifts for lidocaine is 0.47 and 8.26ppm, respectively. |
| ISSN | 13861425 |
| Volume Number | 142 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-05-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Anesthetics, Local Chemistry Lidocaine Drug Stability Magnetic Resonance Spectroscopy Models, Molecular Molecular Conformation Quantum Theory Spectrum Analysis, Raman Thermodynamics 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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