| Full text | |
| Author(s): |
Piscelli, Bruno A.
;
O'Hagan, David
;
Cormanich, Rodrigo A.
Total Authors: 3
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry A; v. N/A, p. 5-pg., 2023-01-17. |
| Abstract | |
The importance of electrostatic nonconventional hydrogen bonds (NCHBs) to the pseudo-anomeric effect of 4-substituted methoxycyclohexanes is evaluated using theory [natural bond orbital (NBO)] to deconvolute electrostatic from other contributing effects. There is an interesting interplay between sigma CH -> sigma CX* hyper conjugation and the electropositive charge on 3,5-axial hydrogens (Hax). In essence, better sigma CX* (or pi CO*) acceptors increase the charge on 3,5-CHax, which in turn strengthens C delta+Hax center dot center dot center dot delta-OMeNCHB interactions. (AU) | |
| 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 |
| FAPESP's process: | 21/09716-5 - Synthesis, physicochemical properties and crystal structure simulations of organofluorine compounds |
| Grantee: | Bruno de Almeida Piscelli |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |