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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Subha, L. Neelakantan, M. A. Balakrishnan, C. Mariappan, S. S. |
| Description | Country affiliation: India Author Affiliation: Balakrishnan C ( Chemistry Research Centre, National Engineering College, K.R. Nagar, Kovilpatti 628 503, Thoothukudi District, Tamil Nadu, India.); Subha L ( Chemistry Research Centre, National Engineering College, K.R. Nagar, Kovilpatti 628 503, Thoothukudi District, Tamil Nadu, India.); Neelakantan MA ( Chemistry Research Centre, National Engineering College, K.R. Nagar, Kovilpatti 628 503, Thoothukudi District, Tamil Nadu, India. Electronic address: drmaneelakantan@gmail.com.); Mariappan SS ( Chemistry Research Centre, National Engineering College, K.R. Nagar, Kovilpatti 628 503, Thoothukudi District, Tamil Nadu, India.) |
| Abstract | A propargyl arms containing Schiff base (L) was synthesized by the condensation of 1-[2-hydroxy-4-(prop-2-yn-1-yloxy)phenyl]ethanone with trans-1,2-diaminocyclohexane. The structure of L was characterized by IR, (1)H NMR, (13)C NMR and UV-Vis spectroscopy and by single crystal X-ray diffraction analysis. The UV-Visible spectral behavior of L in different solvents exhibits positive solvatochromism. Density functional calculation of the L in gas phase was performed by using DFT (B3LYP) method with 6-31G basis set. The computed vibrational frequencies and NMR signals of L were compared with the experimental data. Tautomeric stability study inferred that the enolimine is more stable than the ketoamine form. The charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Electronic absorption and emission spectral studies were used to study the binding of L with CT-DNA. The molecular docking was done to identify the interaction of L with A-DNA and B-DNA. |
| ISSN | 13861425 |
| Volume Number | 150 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-11-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Alkynes Chemistry Pharmacokinetics Dna Metabolism Schiff Bases Crystallography, X-ray Cyclohexylamines Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Molecular Molecular Conformation Molecular Docking Simulation Quantum Theory Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Vibration X-ray Diffraction 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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