On May 12, 2020, Henschel, Henning; Andersson, Alfred T.; Jespers, Willem; Mehdi Ghahremanpour, Mohammad; van der Spoel, David published an article.Safety of N,N-Diethylacetamide The title of the article was Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields. And the article contained the following:
IR spectroscopy can provide significant insight into the structures and dynamics of mols. of all sizes. The information that is contained in the spectrum is, however, often not easily extracted without the aid of theor. calculations or simulations. We present here the calculation of the IR spectra of a database of 703 gas phase compounds with four different force fields (CGenFF, GAFF-BCC, GAFF-ESP, and OPLS) using normal-mode anal. Modern force fields increasingly use virtual sites to describe, e.g., lone-pair electrons or the 蟽-holes on halogen atoms. This requires some adaptation of code to perform normal-mode anal. of such compounds,the implementation of which into the GROMACS software is briefly described as well. For the quant. comparison of the obtained spectra with exptl. reference data, we discuss the application of two different statistical correlation coefficients, Pearson and Spearman. The advantages and drawbacks of the different methods of comparison are discussed, and we find that both methods of comparison give the same overall picture, showing that present force field methods cannot match the performance of quantum chem. methods for the calculation of IR spectra. The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Safety of N,N-Diethylacetamide
The Article related to ir spectrum similarity force field database, Placeholder for records without volume info and other aspects.Safety of N,N-Diethylacetamide
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics