![FFH logo](/image/logo_ffh.png)
Please use this identifier to cite or link to this item:
https://dspace.ffh.bg.ac.rs/handle/123456789/2299
Title: | Spectroscopic and theoretical investigation of solvent effect on N–H∙∙∙O, N–H∙∙∙N and N–H∙∙∙π interactions in complexes of N-monosubstituted benzamides | Authors: | Kordić, Branko Dimić, Dušan Despotović, Vesna Jović, Branislav |
Keywords: | DFT;FT–IR;Hydrogen bond;Molecular descriptors;N-monosubstituted benzamides;Solvent effect | Issue Date: | 1-Apr-2024 | Journal: | Journal of Molecular Liquids | Abstract: | In this research, experimental and theoretical spectral analysis of N-monosubstituted benzamides was performed by mid-infrared spectroscopy and density functional theory. The MIR spectroscopic characteristics for N–H∙∙∙O, N–H∙∙∙N and N–H∙∙∙π hydrogen-bonded complexes and also the equilibrium constants for 1:1 complex formation are given. The structures of selected N-substituted benzamides (as proton donors), benzene, acetonitrile, and tetrahydrofuran (as proton acceptors), as well as their complexes, were optimised at the M06-2X/6–311++G(d,p) level of theory. The solvent effect on hydrogen-bonded complexes and the correlations between the equilibrium constants and molecular descriptors of N-monosubstituted benzamides were also investigated using a principal component analysis. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/2299 | ISSN: | 01677322 | DOI: | 10.1016/j.molliq.2024.124472 |
Appears in Collections: | Journal Article |
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.