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

I. V. Mirzaeva; S. G. Kozlova

doi:10.1134/S0022476619110076

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

I. V. Mirzaeva, S. G. Kozlova

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

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Аннотация

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).

Язык оригинала	английский
Страницы (с-по)	1750-1756
Число страниц	7
Журнал	Journal of Structural Chemistry
Том	60
Номер выпуска	11
DOI	https://doi.org/10.1134/S0022476619110076
Состояние	Опубликовано - 1 нояб. 2019

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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.",

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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.

В: Journal of Structural Chemistry, Том 60, № 11, 01.11.2019, стр. 1750-1756.

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

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.

PY - 2019/11/1

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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

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