Structures and stability of I 2 and ICl complexes with pyridine: Ab initio and DFT study

• Published in: Journal of Computational Chemistry
• Main Authors: Pomogaeva, Anna V., Lisovenko, Anna S., Timoshkin, Alexey Y.
• Other Authors: Russian Science Foundation
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2024
• Subjects: Lone; IPY
• Online Access: http://dx.doi.org/10.1002/jcc.27300; https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27300

Abstract Theoretical investigation of thermodynamic stability and bonding features of possible isomers of the molecular and ionic complexes of pyridine with molecular iodine and iodine monochloride IX (X = I,Cl) is presented. M06‐2X DFT functional is found to provide bond distances and dissociation...