AI Article Synopsis
- In 1975, a study measured coupling constants in 2-fluorobenzamide with (15)N, linking some to hydrogen bonds involving N-H...F interactions.
- The presence of different solvents, like CDCl(3) versus DMSO-d(6), significantly affects these couplings, indicating that solvents can alter intramolecular hydrogen bonding.
- This theoretical paper employs density functional theory (DFT) and other analyses to explain how weak hydrogen bonds exist without solvent, while stronger solvents disrupt these interactions.
Article Abstract
In 1975 a large number of coupling constants were measured in 2-fluorobenzamide labeled with (15)N. Some of them were assigned to couplings through intramolecular N-H...F hydrogen bonds (HBs). These couplings change dramatically when CDCl(3) is replaced by DMSO-d(6). In this theoretical paper we provide density functional theory (DFT) calculations that justify the existence of a weak HB in the absence of solvent, while solvents that act as HB acceptors break down the intramolecular hydrogen bond (IMHB) of 2-fluorobenzamide. Atoms in molecules (AIM) analyses and Steiner-Limbach plots were used to analyze the structure of the compounds.
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| http://dx.doi.org/10.1002/mrc.2433 | DOI Listing |
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