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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Uma Devi, T. Priya, S. Selvanayagam, S. Ravikumar, K. Anitha, K. |
| Description | Country affiliation: India Author Affiliation: Uma Devi T ( Department of Physics, Government Arts College for Women, Pudukkottaii 622 001, India. kavin_shri@yahoo.co.in) |
| Abstract | Ninhydrin guanidinium chloride (3a,8b-dihydroxy-4-oxo-1H,2H,3H,3aH,4H,8bH-indeno [1,2-d]imidazolidin-2-iminium chloride) a semiorganic crystal was synthesized. The structure was determined using X-ray single crystal technique. Comparisons between the FT-IR spectrum of ninhydrin guanidinium chloride with ninhydrin were made. Melting point was found using thermal measurements. The molecular geometry, vibrational frequencies and Mulliken charges of the compound in the ground state have been calculated by the density functional theory (DFT) method with 3-21G(d,p) basis set and theoretical frequencies were compared with the experimental FT-IR spectrum. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, natural bond orbitals (NBO) and thermodynamic properties at various temperatures of the compound were investigated by theoretical calculations. |
| ISSN | 13861425 |
| Volume Number | 97 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-11-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Imidazolidines Chemistry Chemical Synthesis Imines Indenes Crystallization Crystallography, X-ray Hydrogen Bonding Kinetics Models, Molecular Molecular Conformation Spectroscopy, Fourier Transform Infrared Static Electricity Thermodynamics Thermogravimetry 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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