Standard

The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I). / Mirzaeva, I. V.; Kozlova, S. G.

In: Journal of Structural Chemistry, Vol. 60, No. 11, 01.11.2019, p. 1750-1756.

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

Harvard

Mirzaeva, IV & Kozlova, SG 2019, 'The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I)', Journal of Structural Chemistry, vol. 60, no. 11, pp. 1750-1756. https://doi.org/10.1134/S0022476619110076

APA

Mirzaeva, I. V., & Kozlova, S. G. (2019). The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I). Journal of Structural Chemistry, 60(11), 1750-1756. https://doi.org/10.1134/S0022476619110076

Vancouver

Mirzaeva IV, Kozlova SG. The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I). Journal of Structural Chemistry. 2019 Nov 1;60(11):1750-1756. doi: 10.1134/S0022476619110076

Author

Mirzaeva, I. V. ; Kozlova, S. G. / The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I). In: Journal of Structural Chemistry. 2019 ; Vol. 60, No. 11. pp. 1750-1756.

BibTeX

@article{2af385e1ceb64fcdbd96351c35fdcbed,
title = "The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I)",
abstract = "DFT calculations within the two-component quasirelativistic approach and further analysis of 103Rh NMR shielding (including the natural bond orbitals method) in a series of flat-square complex anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I) are used to determine the role of relativistic spin-orbit effects in 103Rh NMR shielding in these systems. Electron delocalization observed in these complexes provides the possibility of relativistic spin-orbit effects but complicates the interpretation of 103Rh NMR shielding in terms of chemically meaningful fragments of electronic system (lone pairs, chemical bonds).",
keywords = "Rh NMR, density functional theory, electronic structure, NBO, relativistic effects, Rh-103 NMR, TRANSITION, SPIN-ORBIT, CL, PARAMETERS",
author = "Mirzaeva, {I. V.} and Kozlova, {S. G.}",
note = "Publisher Copyright: {\textcopyright} 2019, Pleiades Publishing, Inc.",
year = "2019",
month = nov,
day = "1",
doi = "10.1134/S0022476619110076",
language = "English",
volume = "60",
pages = "1750--1756",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "11",

}

RIS

TY - JOUR

T1 - The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I)

AU - Mirzaeva, I. V.

AU - Kozlova, S. G.

N1 - Publisher Copyright: © 2019, Pleiades Publishing, Inc.

PY - 2019/11/1

Y1 - 2019/11/1

N2 - DFT calculations within the two-component quasirelativistic approach and further analysis of 103Rh NMR shielding (including the natural bond orbitals method) in a series of flat-square complex anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I) are used to determine the role of relativistic spin-orbit effects in 103Rh NMR shielding in these systems. Electron delocalization observed in these complexes provides the possibility of relativistic spin-orbit effects but complicates the interpretation of 103Rh NMR shielding in terms of chemically meaningful fragments of electronic system (lone pairs, chemical bonds).

AB - DFT calculations within the two-component quasirelativistic approach and further analysis of 103Rh NMR shielding (including the natural bond orbitals method) in a series of flat-square complex anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I) are used to determine the role of relativistic spin-orbit effects in 103Rh NMR shielding in these systems. Electron delocalization observed in these complexes provides the possibility of relativistic spin-orbit effects but complicates the interpretation of 103Rh NMR shielding in terms of chemically meaningful fragments of electronic system (lone pairs, chemical bonds).

KW - Rh NMR

KW - density functional theory

KW - electronic structure

KW - NBO

KW - relativistic effects

KW - Rh-103 NMR

KW - TRANSITION

KW - SPIN-ORBIT

KW - CL

KW - PARAMETERS

UR - http://www.scopus.com/inward/record.url?scp=85076545846&partnerID=8YFLogxK

U2 - 10.1134/S0022476619110076

DO - 10.1134/S0022476619110076

M3 - Article

AN - SCOPUS:85076545846

VL - 60

SP - 1750

EP - 1756

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 11

ER -

ID: 22998273