Spinn, Alexander published the artcileCharge Anisotropy of Nitrogen: Where Chemical Intuition Fails, Product Details of C2H5NO, the main research area is charge anisotropy nitrogen atom ammonia amine amide force field.
For more than half a century computer simulations were developed and employed to study ensemble properties of a wide variety of at. and mol. systems with tremendous success. Nowadays, a selection of force-fields is available that describe the interactions in such systems. A key feature of force-fields is an adequate description of the electrostatic potential (ESP). Several force-fields model the ESP via point charges positioned at the atom centers. A major shortcoming of this approach, its inability to model anisotropies in the ESP, can be mitigated using addnl. charge sites. It has been shown that nitrogen is the most problematic element abundant in many polymers as well as large mols. of biol. origin. To tackle this issue, small organic mols. containing a single nitrogen atom were studied. In performing rigorous scans of the surroundings of these nitrogen atoms, positions where a single extra charge can enhance the ESP description the most were identified. Significant improvements are found for ammonia, amines, and amides. Interestingly, the optimal location for the extra charge does not correlate with the chem. intuitive position of the nitrogen lone pair. In fact, the placement of an extra charge in the lone-pair location does not lead to significant improvements in most cases.
Journal of Chemical Theory and Computation published new progress about Amides Role: PRP (Properties). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Product Details of C2H5NO.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics