Parity violating energy difference for mirror conformers of DABCO linker between two M2+ cations (M = Zn, Cd, and Hg)

Irina V. Mirzaeva; Svetlana G. Kozlova

doi:10.1063/1.5063499

Parity violating energy difference for mirror conformers of DABCO linker between two M²⁺ cations (M = Zn, Cd, and Hg)

Irina V. Mirzaeva, Svetlana G. Kozlova

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

3 Citations (Scopus)

Abstract

We have studied the potential energy surface of [M2DABCO]4+ cations (M = Zn, Cd, and Hg), which are considered as a model for the DABCO linker in metal-organic frameworks, a new prospective class of materials. Relativistic four-component and two-component calculations of parity violating energy difference (PVED) for twisted isomers of [M2DABCO]4+ cations have been performed. The right-twisted conformers of [M2DABCO]4+ are more stable than the left-twisted ones. The increase in PVED with the nuclear charge of the transition metal atom M (Z_M) is discussed.

Original language	English
Article number	214302
Number of pages	6
Journal	Journal of Chemical Physics
Volume	149
Issue number	21
DOIs	https://doi.org/10.1063/1.5063499
Publication status	Published - 7 Dec 2018

Keywords

AB-INITIO
MOF
NI
CO
CU

Access to Document

10.1063/1.5063499

Cite this

@article{69da0a0b293e4edba749611d88ffb5cc,

title = "Parity violating energy difference for mirror conformers of DABCO linker between two M2+ cations (M = Zn, Cd, and Hg)",

abstract = "We have studied the potential energy surface of [M2DABCO]4+ cations (M = Zn, Cd, and Hg), which are considered as a model for the DABCO linker in metal-organic frameworks, a new prospective class of materials. Relativistic four-component and two-component calculations of parity violating energy difference (PVED) for twisted isomers of [M2DABCO]4+ cations have been performed. The right-twisted conformers of [M2DABCO]4+ are more stable than the left-twisted ones. The increase in PVED with the nuclear charge of the transition metal atom M (ZM) is discussed.",

keywords = "AB-INITIO, MOF, NI, CO, CU",

author = "Mirzaeva, {Irina V.} and Kozlova, {Svetlana G.}",

year = "2018",

month = dec,

day = "7",

doi = "10.1063/1.5063499",

language = "English",

volume = "149",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "21",

}

TY - JOUR

T1 - Parity violating energy difference for mirror conformers of DABCO linker between two M2+ cations (M = Zn, Cd, and Hg)

AU - Mirzaeva, Irina V.

AU - Kozlova, Svetlana G.

PY - 2018/12/7

Y1 - 2018/12/7

N2 - We have studied the potential energy surface of [M2DABCO]4+ cations (M = Zn, Cd, and Hg), which are considered as a model for the DABCO linker in metal-organic frameworks, a new prospective class of materials. Relativistic four-component and two-component calculations of parity violating energy difference (PVED) for twisted isomers of [M2DABCO]4+ cations have been performed. The right-twisted conformers of [M2DABCO]4+ are more stable than the left-twisted ones. The increase in PVED with the nuclear charge of the transition metal atom M (ZM) is discussed.

AB - We have studied the potential energy surface of [M2DABCO]4+ cations (M = Zn, Cd, and Hg), which are considered as a model for the DABCO linker in metal-organic frameworks, a new prospective class of materials. Relativistic four-component and two-component calculations of parity violating energy difference (PVED) for twisted isomers of [M2DABCO]4+ cations have been performed. The right-twisted conformers of [M2DABCO]4+ are more stable than the left-twisted ones. The increase in PVED with the nuclear charge of the transition metal atom M (ZM) is discussed.

KW - AB-INITIO

KW - MOF

KW - NI

KW - CO

KW - CU

UR - http://www.scopus.com/inward/record.url?scp=85058062794&partnerID=8YFLogxK

U2 - 10.1063/1.5063499

DO - 10.1063/1.5063499

M3 - Article

C2 - 30525709

AN - SCOPUS:85058062794

VL - 149

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 21

M1 - 214302

ER -

Parity violating energy difference for mirror conformers of DABCO linker between two M²⁺ cations (M = Zn, Cd, and Hg)

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this