Theoretical simulation of the bandshape and fine structure of the s stretching band is presented for tropolone-H and tropolone-D taking into account an Ε½ . adiabatic coupling between the high-frequency OαH D stretching and the low-frequency intra-and intermolecular O . . . O stretching modes, and li
A theoretical study of the vibrational spectra of imidazole and its different forms
β Scribed by J. Sadlej; A. Jaworski; K. Miaskiewicz
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 652 KB
- Volume
- 274
- Category
- Article
- ISSN
- 0022-2860
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## Abstract In this work, we present results of the conformational and vibrational properties of valpromide (Vpd), an amide with antiepileptic activity, studied by IR and Raman spectroscopy at 300 and 77 K, and 300 K, respectively. Experimental data are compared against __ab initio__ calculations p
Dioxirane, dioxymethane, and the dioxymethane anion have been studied using multiconfigurational SCF and second-order perturbation theory (CASSCF/CASPTZ). The equilibrium geometries of the three systems have been determined for the lowest electronic states. The lowest excited state in dioxirane was
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