An Empirical Equation to Transform 11B GIAO-Calculated Absolute Shieldings (σ, ppm) in Chemical Shifts (δ, ppm)
Two empirical equations have been devised to transform absolute shieldings (GIAO) into chemical shifts. Both correlations are excellent, but that based on M06-2X/aug-cc-pVDZ calculations needs a correction term for chlorine-substituted boron compounds with B-Cl bonds. These equations have been teste...
| Autores: | , |
|---|---|
| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2025 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/401755 |
| Acesso em linha: | http://hdl.handle.net/10261/401755 https://api.elsevier.com/content/abstract/scopus_id/105016383939 |
| Access Level: | acceso abierto |
| Palavra-chave: | 11B NMR B3LYP/6‐311++G(d,p) GIAO M06‐2X/aug‐cc‐pVDZ |
| Resumo: | Two empirical equations have been devised to transform absolute shieldings (GIAO) into chemical shifts. Both correlations are excellent, but that based on M06-2X/aug-cc-pVDZ calculations needs a correction term for chlorine-substituted boron compounds with B-Cl bonds. These equations have been tested against a collection of closoboranes, neutrals, and dianionic. |
|---|