Abstract
The dynamics of interactions to a solvent is a key factor in the proper characterization of new molecular structures. In molecular dynamics simulations, the solvent molecules are explicitly present, thereby defining a more accurate description on how the solvent molecules affect the molecular conformation. Intermolecular interactions in chemical systems, e.g., hydrogen bonds, can be considered as networks or graphs. Graph theoretical analyses can be an outstanding tool in analyzing the changes in interactions between solvent and solute. In this study, the software ChemNetworks is applied to interaction studies between TIP4P solvent molecules and organic solutes, i.e., wood-derived lignan-based ligands called LIGNOLs, thereby supporting the research of interaction networks between organic molecules and solvents. This new approach is established by careful comparisons to studies using previously available tools. In the hydration studies, tetramethyl 1,4-diol is found to be the LIGNOL which was most likely to form hydrogen bonds to the TIP4P solvent.
Highlights
IntroductionTheoretical methods are frequently being used in most branches to explain and predict various chemical phenomena
Computational chemistry is of utmost importance in scientific research today
Traditional quantum chemical (QC) calculations usually do not account for the solvent and are best suited for studies of single molecules
Summary
Theoretical methods are frequently being used in most branches to explain and predict various chemical phenomena. A shortcoming, especially in organic synthesis, is the proper characterization of new, molecular structures at the atomic level. The key factor often affecting the molecular minimum energy configuration is the solvent and especially the dynamics of hydrogen bonding to the solvent [1]. Traditional quantum chemical (QC) calculations usually do not account for the solvent and are best suited for studies of single molecules. With continuum models [2], the solvent can be taken into account as a bulk medium. In molecular dynamics (MD) simulations [3] the solvent molecules are explicitly present, thereby defining a more accurate description of how the solvent molecules affect the molecular conformation
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