Theoretical study of p‐methacryloyl‐aminophenylarsonic acid |
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| Authors: | J. M. Hern ndez,Ana M. Herrera,J. Garcí a‐Serrano,J. F. Rivas‐Silva |
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| Affiliation: | J. M. Hernández,Ana M. Herrera,J. García‐Serrano,J. F. Rivas‐Silva |
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| Abstract: | Conformations of p‐methacryloylaminophenylarsonic acid (p‐MAPHA) are determined through molecular mechanics and DFT/B3LYP calculations. Solvation effects are studied within the self‐consistent isodensity continuum model (SCI‐PCM). The stationary points were found to correspond to minima as verified by the analysis of vibrational frequencies in the molecule. The molecular optical absorption was obtained by using different solvent environments. The present results are in good agreement with the available experimental data. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 |
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| Keywords: | chelating ab initio calculations model chemistry conformational studies |
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