Computational estimation of parity violation effects in a metal-organic framework containing DABCO

Irina V. Mirzaeva; Svetlana G. Kozlova

doi:10.1016/j.cplett.2017.09.015

Computational estimation of parity violation effects in a metal-organic framework containing DABCO

Irina V. Mirzaeva, Svetlana G. Kozlova

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

6 Цитирования (Scopus)

Аннотация

It was previously suggested that a metal-organic framework [Zn₂(C₈H₄O₄)₂·C₆H₁₂N₂] could be a possible candidate for observation of parity violation effects related to tunneling of C₆H₁₂N₂ (DABCO) fragment between chiral twisted states. We have performed relativistic four-component and two-component calculations of parity violating energy (PVE) term for twisted isomers of isolated DABCO molecule and [Zn₂DABCO]⁴⁺ cation. We also discuss the nature of PVE in these systems with the help of analysis of individual atomic contributions to PVE and visualization of electron chirality density.

Язык оригинала	английский
Страницы (с-по)	110-115
Число страниц	6
Журнал	Chemical Physics Letters
Том	687
DOI	https://doi.org/10.1016/j.cplett.2017.09.015
Состояние	Опубликовано - 1 нояб. 2017

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10.1016/j.cplett.2017.09.015

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title = "Computational estimation of parity violation effects in a metal-organic framework containing DABCO",

abstract = "It was previously suggested that a metal-organic framework [Zn2(C8H4O4)2·C6H12N2] could be a possible candidate for observation of parity violation effects related to tunneling of C6H12N2 (DABCO) fragment between chiral twisted states. We have performed relativistic four-component and two-component calculations of parity violating energy (PVE) term for twisted isomers of isolated DABCO molecule and [Zn2DABCO]4+ cation. We also discuss the nature of PVE in these systems with the help of analysis of individual atomic contributions to PVE and visualization of electron chirality density.",

keywords = "DABCO, Electroweak interactions, Metal-organic framework, Parity violating energy difference, Relativistic quantum chemistry, APPROXIMATION, PHASE-TRANSITIONS, TRIETHYLENEDIAMINE, AB-INITIO, CHIRAL MOLECULES, ACCURACY, NONCONSERVATION, DENSITY, BASIS-SETS, SYMMETRY-BREAKING",

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

year = "2017",

month = nov,

day = "1",

doi = "10.1016/j.cplett.2017.09.015",

language = "English",

volume = "687",

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journal = "Chemical Physics Letters",

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Computational estimation of parity violation effects in a metal-organic framework containing DABCO. / Mirzaeva, Irina V.; Kozlova, Svetlana G.

В: Chemical Physics Letters, Том 687, 01.11.2017, стр. 110-115.

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

TY - JOUR

T1 - Computational estimation of parity violation effects in a metal-organic framework containing DABCO

AU - Mirzaeva, Irina V.

AU - Kozlova, Svetlana G.

PY - 2017/11/1

Y1 - 2017/11/1

N2 - It was previously suggested that a metal-organic framework [Zn2(C8H4O4)2·C6H12N2] could be a possible candidate for observation of parity violation effects related to tunneling of C6H12N2 (DABCO) fragment between chiral twisted states. We have performed relativistic four-component and two-component calculations of parity violating energy (PVE) term for twisted isomers of isolated DABCO molecule and [Zn2DABCO]4+ cation. We also discuss the nature of PVE in these systems with the help of analysis of individual atomic contributions to PVE and visualization of electron chirality density.

AB - It was previously suggested that a metal-organic framework [Zn2(C8H4O4)2·C6H12N2] could be a possible candidate for observation of parity violation effects related to tunneling of C6H12N2 (DABCO) fragment between chiral twisted states. We have performed relativistic four-component and two-component calculations of parity violating energy (PVE) term for twisted isomers of isolated DABCO molecule and [Zn2DABCO]4+ cation. We also discuss the nature of PVE in these systems with the help of analysis of individual atomic contributions to PVE and visualization of electron chirality density.

KW - DABCO

KW - Electroweak interactions

KW - Metal-organic framework

KW - Parity violating energy difference

KW - Relativistic quantum chemistry

KW - APPROXIMATION

KW - PHASE-TRANSITIONS

KW - TRIETHYLENEDIAMINE

KW - AB-INITIO

KW - CHIRAL MOLECULES

KW - ACCURACY

KW - NONCONSERVATION

KW - DENSITY

KW - BASIS-SETS

KW - SYMMETRY-BREAKING

UR - http://www.scopus.com/inward/record.url?scp=85029090734&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2017.09.015

DO - 10.1016/j.cplett.2017.09.015

M3 - Article

AN - SCOPUS:85029090734

VL - 687

SP - 110

EP - 115

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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