《Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields》 was written by Henschel, Henning; Andersson, Alfred T.; Jespers, Willem; Mehdi Ghahremanpour, Mohammad; van der Spoel, David. Computed Properties of C6H7NO And the article was included in Journal of Chemical Theory and Computation in 2020. The article conveys some information:
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 σ-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. In addition to this study using 3-Pyridinemethanol, there are many other studies that have used 3-Pyridinemethanol(cas: 100-55-0Computed Properties of C6H7NO) was used in this study.
3-Pyridinemethanol(cas: 100-55-0) belongs to pyridine. Pyridine is a relatively complex molecule and exhibits a number of different bands in IR spectra. Among others, the bands characterizing the ν8a and ν19b modes have been found to be sensitive to the coordination or protonation of the molecule. Note that the band that is diagnostic for the PyH+ ion at about 1545 cm− 1 (ν19b mode) does not overlap with any of the other bands.Computed Properties of C6H7NO
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