Quantum-chemical study of crystal formation of supramolecular silver compounds with trans-1,2-Bis(4-pyridyl)ethylene and their electronic absorption spectra

T. S. Zyubina; V. F. Razumov; S. B. Brichkin; V. Anisimov; S. H. Lin; A. M. Mebel

doi:10.1134/S0036023606060131

Quantum-chemical study of crystal formation of supramolecular silver compounds with trans-1,2-Bis(4-pyridyl)ethylene and their electronic absorption spectra

T. S. Zyubina, V. F. Razumov, S. B. Brichkin, V. Anisimov, S. H. Lin, A. M. Mebel

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

Abstract

The energies of singlet-singlet transitions in different supramolecular compounds formed by interaction of trans-1,2-bis(4-pyridyl)ethylene (DPyEt) with AgNO₃ have been calculated by the TDDFT method. The calculations show that the absorption peaks at 305.7 and 318.3 nm can be assigned to a superposition of the spectra of small suprastructures, e.g., (Ag)(DPyEt)₂(NO₃), (Ag)₂(DPyEt)(NO ₃)₂, and (Ag)(DPyEt)(NO₃). These transitions correspond to the excitation of an electron from the bonding orbital into the antibonding orbital with respect to the C=C bond. Strong absorption bands at 350-360 nm, typical of a solid phase, can be assigned to the transition from the MO of the lone pair of the nitrogen of DPyEt into the antibonding MO with respect to the C=C bond. Such bands are present in the calculated excitation spectra of the (Ag)₁(DPyEt)₃(NO₃)₁ and (Ag)₂(DPyEt)₄(NO₃)₂ suprastructures.

Original language	English (US)
Pages (from-to)	925-940
Number of pages	16
Journal	Russian Journal of Inorganic Chemistry
Volume	51
Issue number	6
DOIs	https://doi.org/10.1134/S0036023606060131
State	Published - Jun 2006
Externally published	Yes

ASJC Scopus subject areas

Materials Science (miscellaneous)
Physical and Theoretical Chemistry
Inorganic Chemistry

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10.1134/S0036023606060131

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title = "Quantum-chemical study of crystal formation of supramolecular silver compounds with trans-1,2-Bis(4-pyridyl)ethylene and their electronic absorption spectra",

abstract = "The energies of singlet-singlet transitions in different supramolecular compounds formed by interaction of trans-1,2-bis(4-pyridyl)ethylene (DPyEt) with AgNO3 have been calculated by the TDDFT method. The calculations show that the absorption peaks at 305.7 and 318.3 nm can be assigned to a superposition of the spectra of small suprastructures, e.g., (Ag)(DPyEt)2(NO3), (Ag)2(DPyEt)(NO 3)2, and (Ag)(DPyEt)(NO3). These transitions correspond to the excitation of an electron from the bonding orbital into the antibonding orbital with respect to the C=C bond. Strong absorption bands at 350-360 nm, typical of a solid phase, can be assigned to the transition from the MO of the lone pair of the nitrogen of DPyEt into the antibonding MO with respect to the C=C bond. Such bands are present in the calculated excitation spectra of the (Ag)1(DPyEt)3(NO3)1 and (Ag)2(DPyEt)4(NO3)2 suprastructures.",

author = "Zyubina, {T. S.} and Razumov, {V. F.} and Brichkin, {S. B.} and V. Anisimov and Lin, {S. H.} and Mebel, {A. M.}",

note = "Funding Information: The interaction of AgNO3 and trans-1,2-bis(4-pyridyl)ethylene (DPyEt) in ethanol solutions under definite conditions leads to the formation of supramolecular aggregates, which is reflected by a typical change in the absorption spectra and the precipitation of a microdispersed phase [1]. According to elemental analysis, the solid phase has the stoichiometric composition [Ag(DPyEt)(H2O)NO3], and the presence of the NO3– anion is supported by IR spectroscopy.",

year = "2006",

month = jun,

doi = "10.1134/S0036023606060131",

language = "English (US)",

volume = "51",

pages = "925--940",

journal = "Russian Journal of Inorganic Chemistry",

issn = "0036-0236",

publisher = "Pleiades Publishing",

number = "6",

}

TY - JOUR

T1 - Quantum-chemical study of crystal formation of supramolecular silver compounds with trans-1,2-Bis(4-pyridyl)ethylene and their electronic absorption spectra

AU - Zyubina, T. S.

AU - Razumov, V. F.

AU - Brichkin, S. B.

AU - Anisimov, V.

AU - Lin, S. H.

AU - Mebel, A. M.

N1 - Funding Information: The interaction of AgNO3 and trans-1,2-bis(4-pyridyl)ethylene (DPyEt) in ethanol solutions under definite conditions leads to the formation of supramolecular aggregates, which is reflected by a typical change in the absorption spectra and the precipitation of a microdispersed phase [1]. According to elemental analysis, the solid phase has the stoichiometric composition [Ag(DPyEt)(H2O)NO3], and the presence of the NO3– anion is supported by IR spectroscopy.

PY - 2006/6

Y1 - 2006/6

N2 - The energies of singlet-singlet transitions in different supramolecular compounds formed by interaction of trans-1,2-bis(4-pyridyl)ethylene (DPyEt) with AgNO3 have been calculated by the TDDFT method. The calculations show that the absorption peaks at 305.7 and 318.3 nm can be assigned to a superposition of the spectra of small suprastructures, e.g., (Ag)(DPyEt)2(NO3), (Ag)2(DPyEt)(NO 3)2, and (Ag)(DPyEt)(NO3). These transitions correspond to the excitation of an electron from the bonding orbital into the antibonding orbital with respect to the C=C bond. Strong absorption bands at 350-360 nm, typical of a solid phase, can be assigned to the transition from the MO of the lone pair of the nitrogen of DPyEt into the antibonding MO with respect to the C=C bond. Such bands are present in the calculated excitation spectra of the (Ag)1(DPyEt)3(NO3)1 and (Ag)2(DPyEt)4(NO3)2 suprastructures.

AB - The energies of singlet-singlet transitions in different supramolecular compounds formed by interaction of trans-1,2-bis(4-pyridyl)ethylene (DPyEt) with AgNO3 have been calculated by the TDDFT method. The calculations show that the absorption peaks at 305.7 and 318.3 nm can be assigned to a superposition of the spectra of small suprastructures, e.g., (Ag)(DPyEt)2(NO3), (Ag)2(DPyEt)(NO 3)2, and (Ag)(DPyEt)(NO3). These transitions correspond to the excitation of an electron from the bonding orbital into the antibonding orbital with respect to the C=C bond. Strong absorption bands at 350-360 nm, typical of a solid phase, can be assigned to the transition from the MO of the lone pair of the nitrogen of DPyEt into the antibonding MO with respect to the C=C bond. Such bands are present in the calculated excitation spectra of the (Ag)1(DPyEt)3(NO3)1 and (Ag)2(DPyEt)4(NO3)2 suprastructures.

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JO - Russian Journal of Inorganic Chemistry

JF - Russian Journal of Inorganic Chemistry

IS - 6

ER -

Quantum-chemical study of crystal formation of supramolecular silver compounds with trans-1,2-Bis(4-pyridyl)ethylene and their electronic absorption spectra

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