Standard

Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study. / Помогаева, Анна Владимировна; Лисовенко, Анна Сергеевна; Тимошкин, Алексей Юрьевич.

In: Journal of Computational Chemistry, Vol. 45, No. 12, 05.05.2024, p. 903-914.

Research output: Contribution to journal › Article › peer-review

Harvard

Помогаева, АВ, Лисовенко, АС & Тимошкин, АЮ 2024, 'Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study', Journal of Computational Chemistry, vol. 45, no. 12, pp. 903-914. https://doi.org/10.1002/jcc.27300

APA

Помогаева, А. В., Лисовенко, А. С., & Тимошкин, А. Ю. (2024). Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study. Journal of Computational Chemistry, 45(12), 903-914. https://doi.org/10.1002/jcc.27300

Vancouver

Помогаева АВ, Лисовенко АС, Тимошкин АЮ. Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study. Journal of Computational Chemistry. 2024 May 5;45(12):903-914. https://doi.org/10.1002/jcc.27300

Author

Помогаева, Анна Владимировна ; Лисовенко, Анна Сергеевна ; Тимошкин, Алексей Юрьевич. / Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study. In: Journal of Computational Chemistry. 2024 ; Vol. 45, No. 12. pp. 903-914.

BibTeX

@article{c987bafcc7904bceb053288b9c37c676,
title = "Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study",
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 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 withvan 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.",
author = "Помогаева, {Анна Владимировна} and Лисовенко, {Анна Сергеевна} and Тимошкин, {Алексей Юрьевич}",
year = "2024",
month = may,
day = "5",
doi = "10.1002/jcc.27300",
language = "English",
volume = "45",
pages = "903--914",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "12",

}

RIS

TY - JOUR

T1 - Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study

AU - Помогаева, Анна Владимировна

AU - Лисовенко, Анна Сергеевна

AU - Тимошкин, Алексей Юрьевич

PY - 2024/5/5

Y1 - 2024/5/5

N2 - 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 withvan 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.

AB - 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 withvan 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.

UR - https://onlinelibrary.wiley.com/doi/10.1002/jcc.27300

U2 - 10.1002/jcc.27300

DO - 10.1002/jcc.27300

M3 - Article

VL - 45

SP - 903

EP - 914

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 12

ER -

ID: 117814543