The formation mechanism of boron subphthalocyanines (BsubPcs) has thus far evaded researchers, making it nearly impossible to accurately estimate the overall reaction enthalpy�a critical metric for determining chemical process safety for scale-up. To address this gap, reaction calorimetry was used to collect thermokinetic data for a baseline Br-BsubPc reaction at three temperatures and two BBr 3 reagent ratios and a proposed semibatch process for Cl-BsubPc. For the Br-BsubPc process, the magnitude of the enthalpy of reaction (ΔH r ) increased with increasing reaction temperature, from −244.6 kJ/mol-BBr 3 at 25 °C to −332.7 kJ/mol-BBr 3 at 50 °C to −391.3 kJ/mol-BBr 3 at 75 °C. However, this increase in the magnitude of ΔH r did not result in a noticeable increase in Br-BsubPc yield, achieving 50%, 49%, and 52% yields at 25 °C, 50 °C, and 75 °C, respectively. When the molar equivalence of BBr 3 was increased by 1.5× at 25 °C, the magnitude of ΔH r increased slightly (−252.2 kJ/mol-BBr 3 ), but the yield did not improve (47%). Therefore, further attempts were made to try and improve the yield of Br-BsubPc by increasing the molar equivalence of BBr 3 . It was found that BBr 3 equivalencies greater than 0.48 resulted in significant reductions in Br-BsubPc yield. The ΔH r of the semibatch Cl-BsubPc process was −266.5 kJ/mol-BCl 3 with a yield of 33%. These processes were assessed based on criticality criteria and were both found to be "Criticality Class 1", which is relatively safe for scale-up. Based on the calorimetry measurements, preliminary estimates for process conditions and reactor design for scale-up are provided.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.