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

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

In: Chemical Physics Letters, Vol. 687, 01.11.2017, p. 110-115.

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

BibTeX

@article{7e32a4b483c445f6b80ac3e924131573,

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",

pages = "110--115",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

RIS

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

ER -

ID: 9915165