Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2

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Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2 : Zeitschrift für Kristallographie - Crystalline Materials. / Bulatova, Margarita ; Melekhova , Anna A. ; S., Novikov Alexander ; Ivanov , Daniil M. ; Bokach , Nadezhda A. .

In: Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 233, No. 6, 06.2018, p. 371-377.

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

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@article{c13e73b0c2dc41339179024da8b33196,

title = "Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2: Zeitschrift f{\"u}r Kristallographie - Crystalline Materials",

abstract = "The crystal structure of [Cu 2(μ-O)(μ-I) 2-(CNXyl) 4] · I 2 (2 · I 2) was determined from single-crystal X-ray diffraction data. The adduct 2 · I 2 represents the first example of structurally characterized isocyanide-copper(II) complexes. In the structure of 2 · I 2, 2 forms independent chains connected through molecular iodine via I · · · I-I · · · I halogen bonding. The DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for model complex 2 · I 2 and the obtained results allowed the attribution of these contacts to moderate strength (3.8-5.3 kcal/mol) non-covalent contacts exhibiting some covalent character. ",

keywords = "медь,, галогенная связь,, иод, QTAIM, Copper, Halogen bond, Iodine, Isocyanide, QTAIM, halogen bond, ANION, MECHANISM, CRYSTAL-STRUCTURE, COMPLEXES, IODINE, NONCOVALENT INTERACTIONS, MOLECULAR BROMINE, isocyanide, HALOGEN...HALOGEN CONTACTS, X-RAY, copper, iodine, CHARGE-TRANSFER",

author = "Margarita Bulatova and Melekhova, {Anna A.} and S., {Novikov Alexander} and Ivanov, {Daniil M.} and Bokach, {Nadezhda A.}",

note = "M1 - 6",

year = "2018",

month = jun,

doi = "10.1515/zkri-2017-2107",

language = "English",

volume = "233",

pages = "371--377",

journal = "Zeitschrift fur Kristallographie - Crystalline Materials",

issn = "2194-4946",

publisher = "De Gruyter",

number = "6",

}

RIS

TY - JOUR

T1 - Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2

T2 - Zeitschrift für Kristallographie - Crystalline Materials

AU - Bulatova, Margarita

AU - Melekhova , Anna A.

AU - S., Novikov Alexander

AU - Ivanov , Daniil M.

AU - Bokach , Nadezhda A.

N1 - M1 - 6

PY - 2018/6

Y1 - 2018/6

N2 - The crystal structure of [Cu 2(μ-O)(μ-I) 2-(CNXyl) 4] · I 2 (2 · I 2) was determined from single-crystal X-ray diffraction data. The adduct 2 · I 2 represents the first example of structurally characterized isocyanide-copper(II) complexes. In the structure of 2 · I 2, 2 forms independent chains connected through molecular iodine via I · · · I-I · · · I halogen bonding. The DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for model complex 2 · I 2 and the obtained results allowed the attribution of these contacts to moderate strength (3.8-5.3 kcal/mol) non-covalent contacts exhibiting some covalent character.

AB - The crystal structure of [Cu 2(μ-O)(μ-I) 2-(CNXyl) 4] · I 2 (2 · I 2) was determined from single-crystal X-ray diffraction data. The adduct 2 · I 2 represents the first example of structurally characterized isocyanide-copper(II) complexes. In the structure of 2 · I 2, 2 forms independent chains connected through molecular iodine via I · · · I-I · · · I halogen bonding. The DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for model complex 2 · I 2 and the obtained results allowed the attribution of these contacts to moderate strength (3.8-5.3 kcal/mol) non-covalent contacts exhibiting some covalent character.

KW - медь,

KW - галогенная связь,

KW - иод

KW - QTAIM

KW - Copper

KW - Halogen bond

KW - Iodine

KW - Isocyanide

KW - QTAIM

KW - halogen bond

KW - ANION

KW - MECHANISM

KW - CRYSTAL-STRUCTURE

KW - COMPLEXES

KW - IODINE

KW - NONCOVALENT INTERACTIONS

KW - MOLECULAR BROMINE

KW - isocyanide

KW - HALOGEN...HALOGEN CONTACTS

KW - X-RAY

KW - copper

KW - iodine

KW - CHARGE-TRANSFER

UR - http://www.scopus.com/inward/record.url?scp=85040983517&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/redox-reactive-rnccuiispecies-stabilized-solid-state-via-halogen-bond-i2

U2 - 10.1515/zkri-2017-2107

DO - 10.1515/zkri-2017-2107

M3 - Article

VL - 233

SP - 371

EP - 377

JO - Zeitschrift fur Kristallographie - Crystalline Materials

JF - Zeitschrift fur Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 6

ER -

ID: 33236936

Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2: Zeitschrift für Kristallographie - Crystalline Materials

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