Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
We have performed a force field calculation for the amino-oxo tautomer of 1, 5- dimethylcytosine at B3LYP/6-31G* level following the refinement and the scaling methodologies. Quantum mechanical calculations were carried out by using Density Functional Theory (DFT/B3LYP) methods with 6-31G* basis set...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2011 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/52520 |
| Acceso en línea: | http://hdl.handle.net/11336/52520 |
| Access Level: | acceso abierto |
| Palabra clave: | DMC INFRAROJO RAMAN DFT https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | We have performed a force field calculation for the amino-oxo tautomer of 1, 5- dimethylcytosine at B3LYP/6-31G* level following the refinement and the scaling methodologies. Quantum mechanical calculations were carried out by using Density Functional Theory (DFT/B3LYP) methods with 6-31G* basis set. The force constants were scaled using the transferable scale factors of Rauhut and Pulay. The refined force constants obtained in terms of independent symmetry coordinates have been expressed in terms of simple valence internal coordinates. |
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