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Crystal Nucleation of Tolbutamide in Solution: Relationship to Solvent, Solute Conformation, and Solution Structure
Author(s) -
Zeglinski Jacek,
Kuhs Manuel,
Khamar Dikshitkumar,
Hegarty Avril C.,
Devi Renuka K.,
Rasmuson Åke C.
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201705954
Subject(s) - nucleation , toluene , chemistry , solvent , tolbutamide , crystal (programming language) , molecule , acetonitrile , classical nucleation theory , molecular dynamics , ethyl acetate , crystallography , thermodynamics , chemical physics , computational chemistry , organic chemistry , computer science , programming language , diabetes mellitus , endocrinology , medicine , physics
The influence of the solvent in nucleation of tolbutamide, a medium‐sized, flexible and polymorphic organic molecule, has been explored by measuring nucleation induction times, estimating solvent–solute interaction enthalpies using molecular modelling and calorimetric data, probing interactions and clustering with spectroscopy, and modelling solvent‐dependence of molecular conformation in solution. The nucleation driving force required to reach the same induction time is strongly solvent‐dependent, increasing in the order: acetonitrile