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Isomorphous Series of PdII-Containing Halogen-Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange. / Buldakov, Alexander V.; Kinzhalov, Mikhail A.; Kryukova, Mariya A.; Ivanov, Daniil M.; Novikov, Alexander S.; Smirnov, Andrey S.; Starova, Galina L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.

In: Crystal Growth and Design, Vol. 20, No. 3, 04.03.2020, p. 1975-1984.

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

Harvard

Buldakov, AV, Kinzhalov, MA, Kryukova, MA, Ivanov, DM, Novikov, AS, Smirnov, AS, Starova, GL, Bokach, NA & Kukushkin, VY 2020, 'Isomorphous Series of PdII-Containing Halogen-Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange', Crystal Growth and Design, vol. 20, no. 3, pp. 1975-1984. https://doi.org/10.1021/acs.cgd.9b01631

APA

Buldakov, A. V., Kinzhalov, M. A., Kryukova, M. A., Ivanov, D. M., Novikov, A. S., Smirnov, A. S., Starova, G. L., Bokach, N. A., & Kukushkin, V. Y. (2020). Isomorphous Series of PdII-Containing Halogen-Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange. Crystal Growth and Design, 20(3), 1975-1984. https://doi.org/10.1021/acs.cgd.9b01631

Vancouver

Buldakov AV, Kinzhalov MA, Kryukova MA, Ivanov DM, Novikov AS, Smirnov AS et al. Isomorphous Series of PdII-Containing Halogen-Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange. Crystal Growth and Design. 2020 Mar 4;20(3):1975-1984. https://doi.org/10.1021/acs.cgd.9b01631

Author

Buldakov, Alexander V. ; Kinzhalov, Mikhail A. ; Kryukova, Mariya A. ; Ivanov, Daniil M. ; Novikov, Alexander S. ; Smirnov, Andrey S. ; Starova, Galina L. ; Bokach, Nadezhda A. ; Kukushkin, Vadim Yu. / Isomorphous Series of PdII-Containing Halogen-Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange. In: Crystal Growth and Design. 2020 ; Vol. 20, No. 3. pp. 1975-1984.

BibTeX

@article{3b08c850824c439b9ece73d47d55518f,
title = "Isomorphous Series of PdII-Containing Halogen-Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange",
abstract = "Two isomorphous series including the adducts trans-[PdI2(CNC6H4-4-X)2]·2I2 [(1-3)·2I2; X = Cl 1, Br 2, I 3] and the complexes cis-[PdCl2(CNC6H4-4-X)(PPh3)] (4-6; X = Cl 4, Br 5, I 6) were characterized by X-ray crystallography. Inspection of the X-ray diffraction data allowed the identification of halogen-bonding C-X···I-I in (1-3)·2I2 and C-X···Cl-[Pd] in 4-6 thus providing a rare example of the triple Cl/Br/I exchange of σ-hole donating halogens. In accord with the conducted theoretical considerations, the strength of these XBs are in the range of 0.9-2.8 kcal/mol, and these contacts are of a noncovalent nature. The calculated maximum electrostatic potentials on the σ-hole donating X centers of CNC6H4-4-X on the 0.001 au molecular surfaces for both (1-3)·2I2 and 4-6 series are increased along with the decrease of relative XB lengths. These data are consistent with Politzer and co-workers conclusions that are based exclusively on theoretical ground.",
keywords = "ZETA BASIS-SETS, CRYSTAL-STRUCTURES, THERMAL-EXPANSION, CO-CRYSTALS, TEMPERATURE, VAN, STRENGTHS, PHOSPHORESCENCE, THERMODYNAMICS, POLYMORPHISM",
author = "Buldakov, {Alexander V.} and Kinzhalov, {Mikhail A.} and Kryukova, {Mariya A.} and Ivanov, {Daniil M.} and Novikov, {Alexander S.} and Smirnov, {Andrey S.} and Starova, {Galina L.} and Bokach, {Nadezhda A.} and Kukushkin, {Vadim Yu.}",
year = "2020",
month = mar,
day = "4",
doi = "10.1021/acs.cgd.9b01631",
language = "English",
volume = "20",
pages = "1975--1984",
journal = "Crystal Growth and Design",
issn = "1528-7483",
publisher = "American Chemical Society",
number = "3",

}

RIS

TY - JOUR

T1 - Isomorphous Series of PdII-Containing Halogen-Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange

AU - Buldakov, Alexander V.

AU - Kinzhalov, Mikhail A.

AU - Kryukova, Mariya A.

AU - Ivanov, Daniil M.

AU - Novikov, Alexander S.

AU - Smirnov, Andrey S.

AU - Starova, Galina L.

AU - Bokach, Nadezhda A.

AU - Kukushkin, Vadim Yu.

PY - 2020/3/4

Y1 - 2020/3/4

N2 - Two isomorphous series including the adducts trans-[PdI2(CNC6H4-4-X)2]·2I2 [(1-3)·2I2; X = Cl 1, Br 2, I 3] and the complexes cis-[PdCl2(CNC6H4-4-X)(PPh3)] (4-6; X = Cl 4, Br 5, I 6) were characterized by X-ray crystallography. Inspection of the X-ray diffraction data allowed the identification of halogen-bonding C-X···I-I in (1-3)·2I2 and C-X···Cl-[Pd] in 4-6 thus providing a rare example of the triple Cl/Br/I exchange of σ-hole donating halogens. In accord with the conducted theoretical considerations, the strength of these XBs are in the range of 0.9-2.8 kcal/mol, and these contacts are of a noncovalent nature. The calculated maximum electrostatic potentials on the σ-hole donating X centers of CNC6H4-4-X on the 0.001 au molecular surfaces for both (1-3)·2I2 and 4-6 series are increased along with the decrease of relative XB lengths. These data are consistent with Politzer and co-workers conclusions that are based exclusively on theoretical ground.

AB - Two isomorphous series including the adducts trans-[PdI2(CNC6H4-4-X)2]·2I2 [(1-3)·2I2; X = Cl 1, Br 2, I 3] and the complexes cis-[PdCl2(CNC6H4-4-X)(PPh3)] (4-6; X = Cl 4, Br 5, I 6) were characterized by X-ray crystallography. Inspection of the X-ray diffraction data allowed the identification of halogen-bonding C-X···I-I in (1-3)·2I2 and C-X···Cl-[Pd] in 4-6 thus providing a rare example of the triple Cl/Br/I exchange of σ-hole donating halogens. In accord with the conducted theoretical considerations, the strength of these XBs are in the range of 0.9-2.8 kcal/mol, and these contacts are of a noncovalent nature. The calculated maximum electrostatic potentials on the σ-hole donating X centers of CNC6H4-4-X on the 0.001 au molecular surfaces for both (1-3)·2I2 and 4-6 series are increased along with the decrease of relative XB lengths. These data are consistent with Politzer and co-workers conclusions that are based exclusively on theoretical ground.

KW - ZETA BASIS-SETS

KW - CRYSTAL-STRUCTURES

KW - THERMAL-EXPANSION

KW - CO-CRYSTALS

KW - TEMPERATURE

KW - VAN

KW - STRENGTHS

KW - PHOSPHORESCENCE

KW - THERMODYNAMICS

KW - POLYMORPHISM

UR - http://www.scopus.com/inward/record.url?scp=85081121438&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/81656cdf-4c04-367f-a675-20778ea13eb9/

U2 - 10.1021/acs.cgd.9b01631

DO - 10.1021/acs.cgd.9b01631

M3 - Article

AN - SCOPUS:85081121438

VL - 20

SP - 1975

EP - 1984

JO - Crystal Growth and Design

JF - Crystal Growth and Design

SN - 1528-7483

IS - 3

ER -

ID: 52875526