| Full text | |
| Author(s): |
Cariello, Guilherme
;
Zeoly, Lucas A.
;
Piscelli, Bruno A.
;
Lectka, Thomas
;
Cormanich, Rodrigo A.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | CHEMICAL COMMUNICATIONS; v. 59, n. 99, p. 4-pg., 2023-11-15. |
| Abstract | |
Theoretical decomposition of "through space" spin-spin coupling constants (SSCCs) in organofluorine compounds signal that intramolecular hydrogen bonds (H-bonds) are not the primary mechanism of transmission for SSCCs. Increasing solvent polarity may disrupt H-bonds, but not necessarily the JFH SSCC. Substituent effects may drastically alter the SSCC transmission pathway. Accurate SSCC analysis requires benchmarking theoretical calculations to support experimental data interpretation. (AU) | |
| FAPESP's process: | 23/14064-2 - Modeling the Interaction of Janus-Face Cyclohexanes with dsDNA and ssDNA |
| Grantee: | Bruno de Almeida Piscelli |
| Support Opportunities: | Scholarships abroad - Research Internship - Doctorate (Direct) |
| FAPESP's process: | 22/16188-8 - Computational and experimental studies of hydrogen bonding involving organic F atoms as acceptors |
| Grantee: | Guilherme Cariello Silva |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 18/03910-1 - Physicochemical studies of fluorinated organic compounds: experimental and theoretical approaches |
| Grantee: | Rodrigo Antonio Cormanich |
| Support Opportunities: | Research Grants - Young Investigators Grants |