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Title: On the correction of calculated vibrational frequencies for the effects of the counterions — α,ω-diamine dihydrochlorides
Authors: Fiuza, S. M. 
Silva, T. M. 
Marques, M. P. M. 
Carvalho, L. A. E. Batista de 
Amado, A. M. 
Issue Date: 1-Jan-2015
Serial title, monograph or event: Journal of Molecular Modeling
Volume: 21
Issue: 10
Abstract: The present work provides sets of correction factors to adjust the calculated vibrational frequencies of a series of α,ω-diamines hydrochloride salts to account for the intermolecular interactions with the counterion. The study was performed using different theory levels for predicting the vibrational data of isolated dicationic α,ω-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 α,ω-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, ζ g (a) , 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 additionally 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. Graphical Abstract A computational approach that may constitute a valuable tool for studying the hydrochloride forms of large and complex diamine systems. Correction factors to adjust the vibrational frequencies calculated for isolated dicationic primary diamines for the effects of the interactions with chloride counterions, without their explicit account in the calculations, are presented and evaluated for eficiency.
DOI: 10.1007/s00894-015-2818-7
Rights: openAccess
Appears in Collections:I&D QFM-UC - Artigos em Revistas Internacionais
FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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