Stability of Molecular Complexes of Iodine and Iodine Monochloride with Nitrogen-Containing Donors

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Stability of Molecular Complexes of Iodine and Iodine Monochloride with Nitrogen-Containing Donors. / Помогаева, Анна Владимировна; Лисовенко, Анна Сергеевна; Тимошкин, Алексей Юрьевич.

в: Russian Journal of General Chemistry, Том 94, № Suppl. 1, 21.03.2024, стр. S40-S46.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{0a502649d0784cd2a5ea860eeda5e5fd,

title = "Stability of Molecular Complexes of Iodine and Iodine Monochloride with Nitrogen-Containing Donors",

abstract = "Quantum chemical computations at M06-2X/def2-TZVPD level of theory were employed to compute structural and thermodynamic properties of gaseous donor-acceptor complexes IX·LB [X = I, Cl; LB = trimethylamine, triethylamine, pyridine, 2-aminopyridine, 4,4′-bipyridine, pyrazine, 1,2-bis(4-pyridyl)ethylene,1,2-bis(4-pyridyl)ethane]. Iodine monochloride is a stronger Lewis acid compared to the molecular iodine. With respect to homogeneous gas phase dissociation into components, the complex of ICl with triethylamine is the most stable and the complex of I2 with pyrazine is the least stable. It is shown that dissociation enthalpies do not correlate with proton affinity of the Lewis base, but there is a good correlation between dissociation enthalpies and I–X bond lengthening upon complex formation. This allows to estimate the stability of the complex based onits structural data.",

keywords = "donor-acceptor bond, iodine, iodine monochloride, molecular complexes, quantum chemical computations",

author = "Помогаева, {Анна Владимировна} and Лисовенко, {Анна Сергеевна} and Тимошкин, {Алексей Юрьевич}",

year = "2024",

month = mar,

day = "21",

doi = "10.1134/s1070363224140068",

language = "English",

volume = "94",

pages = "S40--S46",

journal = "Russian Journal of General Chemistry",

issn = "1070-3632",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "Suppl. 1",

}

RIS

TY - JOUR

T1 - Stability of Molecular Complexes of Iodine and Iodine Monochloride with Nitrogen-Containing Donors

AU - Помогаева, Анна Владимировна

AU - Лисовенко, Анна Сергеевна

AU - Тимошкин, Алексей Юрьевич

PY - 2024/3/21

Y1 - 2024/3/21

N2 - Quantum chemical computations at M06-2X/def2-TZVPD level of theory were employed to compute structural and thermodynamic properties of gaseous donor-acceptor complexes IX·LB [X = I, Cl; LB = trimethylamine, triethylamine, pyridine, 2-aminopyridine, 4,4′-bipyridine, pyrazine, 1,2-bis(4-pyridyl)ethylene,1,2-bis(4-pyridyl)ethane]. Iodine monochloride is a stronger Lewis acid compared to the molecular iodine. With respect to homogeneous gas phase dissociation into components, the complex of ICl with triethylamine is the most stable and the complex of I2 with pyrazine is the least stable. It is shown that dissociation enthalpies do not correlate with proton affinity of the Lewis base, but there is a good correlation between dissociation enthalpies and I–X bond lengthening upon complex formation. This allows to estimate the stability of the complex based onits structural data.

AB - Quantum chemical computations at M06-2X/def2-TZVPD level of theory were employed to compute structural and thermodynamic properties of gaseous donor-acceptor complexes IX·LB [X = I, Cl; LB = trimethylamine, triethylamine, pyridine, 2-aminopyridine, 4,4′-bipyridine, pyrazine, 1,2-bis(4-pyridyl)ethylene,1,2-bis(4-pyridyl)ethane]. Iodine monochloride is a stronger Lewis acid compared to the molecular iodine. With respect to homogeneous gas phase dissociation into components, the complex of ICl with triethylamine is the most stable and the complex of I2 with pyrazine is the least stable. It is shown that dissociation enthalpies do not correlate with proton affinity of the Lewis base, but there is a good correlation between dissociation enthalpies and I–X bond lengthening upon complex formation. This allows to estimate the stability of the complex based onits structural data.

KW - donor-acceptor bond

KW - iodine

KW - iodine monochloride

KW - molecular complexes

KW - quantum chemical computations

UR - https://www.mendeley.com/catalogue/dc997af6-08c0-3faf-812d-c02e72e5f601/

U2 - 10.1134/s1070363224140068

DO - 10.1134/s1070363224140068

M3 - Article

VL - 94

SP - S40-S46

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - Suppl. 1

ER -

ID: 117818658