Standard

H2C(X)-X···X- (X = Cl, Br) Halogen Bonding of Dihalomethanes. / Ivanov, D.M.; Kinzhalov, M.A.; Novikov, A.S.; Ananyev, I.V.; Romanova, A.A.; Boyarskiy, V.P.; Haukka, M.; Kukushkin, V.Y.

In: Crystal Growth and Design, Vol. 17, No. 3, 03.2017, p. 1353-1362.

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

Harvard

Ivanov, DM, Kinzhalov, MA, Novikov, AS, Ananyev, IV, Romanova, AA, Boyarskiy, VP, Haukka, M & Kukushkin, VY 2017, 'H2C(X)-X···X- (X = Cl, Br) Halogen Bonding of Dihalomethanes', Crystal Growth and Design, vol. 17, no. 3, pp. 1353-1362. https://doi.org/10.1021/acs.cgd.6b01754, https://doi.org/10.1021/acs.cgd.6b01754

APA

Ivanov, D. M., Kinzhalov, M. A., Novikov, A. S., Ananyev, I. V., Romanova, A. A., Boyarskiy, V. P., Haukka, M., & Kukushkin, V. Y. (2017). H2C(X)-X···X- (X = Cl, Br) Halogen Bonding of Dihalomethanes. Crystal Growth and Design, 17(3), 1353-1362. https://doi.org/10.1021/acs.cgd.6b01754, https://doi.org/10.1021/acs.cgd.6b01754

Vancouver

Ivanov DM, Kinzhalov MA, Novikov AS, Ananyev IV, Romanova AA, Boyarskiy VP et al. H2C(X)-X···X- (X = Cl, Br) Halogen Bonding of Dihalomethanes. Crystal Growth and Design. 2017 Mar;17(3):1353-1362. https://doi.org/10.1021/acs.cgd.6b01754, https://doi.org/10.1021/acs.cgd.6b01754

Author

Ivanov, D.M. ; Kinzhalov, M.A. ; Novikov, A.S. ; Ananyev, I.V. ; Romanova, A.A. ; Boyarskiy, V.P. ; Haukka, M. ; Kukushkin, V.Y. / H2C(X)-X···X- (X = Cl, Br) Halogen Bonding of Dihalomethanes. In: Crystal Growth and Design. 2017 ; Vol. 17, No. 3. pp. 1353-1362.

BibTeX

@article{7cc449f4a9dc4ece8e458e646d08a9d6,
title = "H2C(X)-X···X- (X = Cl, Br) Halogen Bonding of Dihalomethanes",
abstract = "The dihalomethane-halide H2C(X)-X center dot center dot center dot X- (X = Cl, Br) halogen bonding was detected in a series of the cis [PdX(CNCy){C(NHCy)=NHC6H2Me2TH2}] X center dot CH2X2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the a-hole of dichloromethane is the smallest among all halo methane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader's QTAIM analysis (MO6/DZP-DICH level of theory) confirmed the H2C(X)-X center dot center dot center dot X- halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)-X center dot center dot center dot X- is in the 1.9-2.8 kcal/mol range.",
keywords = "ZETA BASIS-SETS, HYDROGEN-BOND, SOLID-STATE, EFFICIENT CATALYSTS, CARBON TETRABROMIDE, CRYSTAL-STRUCTURES, ANION RECOGNITION, HIGH-PRESSURE, COPPER-FREE, SIGMA-HOLE",
author = "D.M. Ivanov and M.A. Kinzhalov and A.S. Novikov and I.V. Ananyev and A.A. Romanova and V.P. Boyarskiy and M. Haukka and V.Y. Kukushkin",
note = "cited By 3",
year = "2017",
month = mar,
doi = "10.1021/acs.cgd.6b01754",
language = "Английский",
volume = "17",
pages = "1353--1362",
journal = "Crystal Growth and Design",
issn = "1528-7483",
publisher = "American Chemical Society",
number = "3",

}

RIS

TY - JOUR

T1 - H2C(X)-X···X- (X = Cl, Br) Halogen Bonding of Dihalomethanes

AU - Ivanov, D.M.

AU - Kinzhalov, M.A.

AU - Novikov, A.S.

AU - Ananyev, I.V.

AU - Romanova, A.A.

AU - Boyarskiy, V.P.

AU - Haukka, M.

AU - Kukushkin, V.Y.

N1 - cited By 3

PY - 2017/3

Y1 - 2017/3

N2 - The dihalomethane-halide H2C(X)-X center dot center dot center dot X- (X = Cl, Br) halogen bonding was detected in a series of the cis [PdX(CNCy){C(NHCy)=NHC6H2Me2TH2}] X center dot CH2X2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the a-hole of dichloromethane is the smallest among all halo methane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader's QTAIM analysis (MO6/DZP-DICH level of theory) confirmed the H2C(X)-X center dot center dot center dot X- halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)-X center dot center dot center dot X- is in the 1.9-2.8 kcal/mol range.

AB - The dihalomethane-halide H2C(X)-X center dot center dot center dot X- (X = Cl, Br) halogen bonding was detected in a series of the cis [PdX(CNCy){C(NHCy)=NHC6H2Me2TH2}] X center dot CH2X2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the a-hole of dichloromethane is the smallest among all halo methane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader's QTAIM analysis (MO6/DZP-DICH level of theory) confirmed the H2C(X)-X center dot center dot center dot X- halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)-X center dot center dot center dot X- is in the 1.9-2.8 kcal/mol range.

KW - ZETA BASIS-SETS

KW - HYDROGEN-BOND

KW - SOLID-STATE

KW - EFFICIENT CATALYSTS

KW - CARBON TETRABROMIDE

KW - CRYSTAL-STRUCTURES

KW - ANION RECOGNITION

KW - HIGH-PRESSURE

KW - COPPER-FREE

KW - SIGMA-HOLE

U2 - 10.1021/acs.cgd.6b01754

DO - 10.1021/acs.cgd.6b01754

M3 - статья

VL - 17

SP - 1353

EP - 1362

JO - Crystal Growth and Design

JF - Crystal Growth and Design

SN - 1528-7483

IS - 3

ER -

ID: 7924540