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Molecular conformations and harmonic force field of 1,3,5-benzenetriol molecule from ab initio and density functional theory investigations |
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| Authors: | M Spoliti L Bencivenni J J Quirante F Ramondo |
| Institution: | a Dipartimento di Chimica, Università di Roma “La Sapienza”, I-00185, Roma, Italy b Istituto Nazionale per la Fisica della Materia, Dipartimento di Chimica, Università di Roma “La Sapienza”, I-00185, Roma, Italy c Departamento de Química Fisica, Facultad de Ciencias, Universidad de Málaga, E-29071, Málaga, Spain d Dipartimento di Chimica, Ingegneria Chimica e Materiali, Università dell'Aquila, I-67100, L'Aquila, Italy |
| Abstract: | The molecular conformers of the molecule 1,3,5-benzenetriol have been studied by ab initio and density functional methods to determine optimized equilibrium geometries, harmonic vibrational frequencies and relative stability. The results of the quantum-chemical calculations have been used to investigate the functional theory-infrared (FT-IR) spectrum of the 1,3,5-benzenetriol vapors trapped in Ar matrix at 12 K. |
| Keywords: | Ab initio Isomers of 1 3 5-benzenetriol Matrix isolation Functional theory-infrared spectrum study Density functional theory |
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