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|a 10.1002/jcc.27300
|2 doi
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|a eng
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|a Pomogaeva, Anna V
|e verfasserin
|4 aut
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|a Structures and stability of I2 and ICl complexes with pyridine
|b Ab initio and DFT study
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|c 2024
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|a Text
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|a ƒaComputermedien
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|a Date Revised 21.03.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 Wiley Periodicals LLC.
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|a 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 energies which are close to those obtained at high-level ab initio CCSD(T)/aug-cc-pvtz//CCSD/aug-cc-pvtz benchmark computations for the most stable isomers, formed via donation of a lone pair of nitrogen atom of pyridine to the iodine atom. These isomers are by 23-33 kJ mol-1 (in case of I2) and by 39-56 kJ mol-1 (in case of ICl) more stable than other molecular complexes. T-shaped π-σ* bonded isomers turn out to be energetically comparable with van der Waals bound compounds. Among the ionic isomers, structures featuring [IPy2]+ cation with I3 - or ICl2 - counterions are more stable. Oligomerization favors ionic isomers starting from the tetrameric clusters of the composition (IX)4Py4
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|a Journal Article
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|a chemical bond
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|a iodine
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|a iodine chloride
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|a isomers
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|a molecular complexes
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|a pyridine
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|a Lisovenko, Anna S
|e verfasserin
|4 aut
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|a Timoshkin, Alexey Y
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 12 vom: 05. Mai, Seite 903-914
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:45
|g year:2024
|g number:12
|g day:05
|g month:05
|g pages:903-914
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|u http://dx.doi.org/10.1002/jcc.27300
|3 Volltext
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