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This study investigates the conformational preferences of propyl acetate (PA) using Raman and FTIR spectroscopy, supported by ab initio and Car−Parrinello molecular dynamics simulations. The PA molecule exhibits various rotameric forms at room temperature, with the TG+ form being predominant at low and high temperatures. The vibrational signatures of these forms have been assigned for the first time, providing insights into their structural dynamics and stability across different temperature conditions.

Author

agnipravodebangshi

Language

EN