Fiuza, S. M. published the artcileOn the correction of calculated vibrational frequencies for the effects of the counterions – ¦Á,¦Ø-diamine dihydrochlorides, Recommanded Product: Propane-1,3-diamine dihydrochloride, the publication is Journal of Molecular Modeling (2015), 21(10), 1-13, database is CAplus and MEDLINE.
The present work provides sets of correction factors to adjust the calculated vibrational frequencies of a series of ¦Á,¦Ø-diamines hydrochloride salts to account for the intermol. interactions with the counterion. The study was performed using different theory levels for predicting the vibrational data of isolated dicationic ¦Á,¦Ø-diamines and their hydrochloride forms, with and without the explicit account of the interactions with the chloride counterions. Different sets of correction factors were determined for each theory level considering the four smallest elements for the ¦Á,¦Ø-diamines series, while their transferability and reliability was evaluated considering the larger elements of the series. The theory level simplification was also evaluated and was found to neither compromise the vibrational frequencies estimates nor the magnitude and accuracy of the pre-defined scaling factors. This suggests that transferability of the correction factors is possible not only for different diamines but also between different levels of theory with the averaged group correction factor, ¦Æag, being the best choice to account for the effects of the N-H¡¤¡¤¡¤Cl interactions. The possibility of simplifying the theory level without compromising efficiency and accuracy is addnl. of utmost importance. This computational approach can constitute a valuable tool in the future for studying the hydrochloride forms of larger and more complex diamine systems.
Journal of Molecular Modeling published new progress about 10517-44-9. 10517-44-9 belongs to catalysis-chemistry, auxiliary class Salt,Amine,Aliphatic hydrocarbon chain, name is Propane-1,3-diamine dihydrochloride, and the molecular formula is C3H12Cl2N2, Recommanded Product: Propane-1,3-diamine dihydrochloride.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia