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Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion
Variations in hydrogen-bond strengths are investigated for complexes of nine para-substituted phenols (XPhOH) with a water molecule and chloride ion. Results from ab initio HF/6-311+G(d, p) and MP2/6-311+G(d, p)//HF/6-311+G(d, p) calculations are compared with those from the OPLS-AA and OPLS/CM1A fo...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2007
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2996042/ https://ncbi.nlm.nih.gov/pubmed/21132092 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct7001754 |
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