Pseudo Jahn-Teller effect in control and rationalization of chemical transformations in two-dimensional compounds

We show that the pseudo Jahn-Teller effect (PJTE) is instrumental in predicting and rationalizing structural changes in chemical transformations of two-dimensional (2D) molecular systems by means of analyzing the symmetries and electron occupation of the ground and lowest excited electronic states a...

Full description

Saved in:
Bibliographic Details
Published inJournal of physics. Conference series Vol. 833; no. 1; pp. 12010 - 12020
Main Authors Gorinchoy, N N, Bersuker, I B
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 19.05.2017
Subjects
Broken symmetry
Chemical compounds
Configurations
Coupling (molecular)
Electron states
Energy gap
Jahn-Teller effect
Physics
Restoration
Two dimensional analysis
Online AccessGet full text
ISSN1742-6588
1742-6596
DOI10.1088/1742-6596/833/1/012010

Cover

Abstract We show that the pseudo Jahn-Teller effect (PJTE) is instrumental in predicting and rationalizing structural changes in chemical transformations of two-dimensional (2D) molecular systems by means of analyzing the symmetries and electron occupation of the ground and lowest excited electronic states and the energy gap between them, subject to their PJT coupling along the main distortion coordinates. Special attention is paid to rationalizing the PJTE origin of non-planarity of 2D compounds and to the restoration of their planar configurations. Examples of two series of 1,2- and 1,4-dithiin containing tricyclic compounds (carbon sulfide, thianthrene, and antracene and their derivatives) are used to demonstrate in detail the mechanism of (1) enhancement and suppression of the PJTE distortions (puckering) in redox processes, and (2) PJTE induced symmetry breaking and restoration of the planar configuration by chemical substitutions.
AbstractList We show that the pseudo Jahn-Teller effect (PJTE) is instrumental in predicting and rationalizing structural changes in chemical transformations of two-dimensional (2D) molecular systems by means of analyzing the symmetries and electron occupation of the ground and lowest excited electronic states and the energy gap between them, subject to their PJT coupling along the main distortion coordinates. Special attention is paid to rationalizing the PJTE origin of non-planarity of 2D compounds and to the restoration of their planar configurations. Examples of two series of 1,2- and 1,4-dithiin containing tricyclic compounds (carbon sulfide, thianthrene, and antracene and their derivatives) are used to demonstrate in detail the mechanism of (1) enhancement and suppression of the PJTE distortions (puckering) in redox processes, and (2) PJTE induced symmetry breaking and restoration of the planar configuration by chemical substitutions.
Author Bersuker, I B
Gorinchoy, N N
Author_xml – sequence: 1
  givenname: N N
  surname: Gorinchoy
  fullname: Gorinchoy, N N
  email: ngorinchoy@yahoo.com
  organization: Institute of Chemistry, Academy of Sciences of Moldova , Republic of Moldova
– sequence: 2
  givenname: I B
  surname: Bersuker
  fullname: Bersuker, I B
  organization: Institute for Theoretical Chemistry, The University of Texas at Austin , USA
BookMark eNqFkF9LwzAUxYNMcJt-BQn45ENdkjZpCr7I8C8DBfU5ZGnCMtqkSzpEP73ZJooiLFzIhXt-h3vPCAycdxqAU4wuMOJ8gsuCZIxWbMLzfIInCBOE0QEYfg8G3z3nR2AU4xKhPL1yCFZPUa9rDx_kwmUvuml0gNoYrXpoHVTe9cE3ULoaBtlb72RjP7YN9AaqhW6tkg3sg3TR-NBuR3GD9m8-q22rXdxSyart_NrV8RgcGtlEffL1j8HrzfXL9C6bPd7eT69mmSoQ7zPKiOF5oZXCZM4RpkzNVapc8QpRU9WI05JSJgmVBNesxEXJygJVtDJzSnQ-Bmc73y741VrHXiz9OqRVoiC0zJNJhVlSXe5UKvgYgzZC2X57RbrJNgIjsQlZbPITmyxFCllgsQs54ewP3gXbyvC-HyQ70PruZ7G90Pk_0MPT9PmXTnS1yT8Bvr2fQg
CitedBy_id crossref_primary_10_1016_j_flatc_2017_10_001
crossref_primary_10_1002_qua_25704
crossref_primary_10_1007_s11696_018_0567_7
crossref_primary_10_1002_jcc_26774
crossref_primary_10_1007_s00214_018_2402_1
crossref_primary_10_1007_s00894_018_3900_8
crossref_primary_10_1007_s11224_018_1200_7
crossref_primary_10_1021_acs_chemrev_0c00718
crossref_primary_10_4236_ijoc_2018_81010
Cites_doi 10.1016/j.chemphys.2015.07.015
10.1021/cr0004411
10.1139/v91-137
10.1063/1.1677527
10.1021/ic300786w
10.1017/CBO9780511524769
10.1021/om00027a030
10.1021/jp0155967
10.1063/1.3516179
10.1016/0010-8545(88)80001-8
10.1007/978-94-010-9882-3
10.1016/j.chemphys.2015.02.017
10.1021/jp3084716
10.1021/cr300279n
10.1021/om1006038
10.1021/jp054841+
10.1021/ja973186j
10.1016/S0065-2725(08)60341-4
10.1080/0026897042000274801
10.1016/j.chemphys.2015.04.009
ContentType Journal Article
Copyright Published under licence by IOP Publishing Ltd
2017. This work is published under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
Copyright_xml – notice: Published under licence by IOP Publishing Ltd
– notice: 2017. This work is published under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
DBID O3W
TSCCA
AAYXX
CITATION
8FD
8FE
8FG
ABUWG
AFKRA
ARAPS
AZQEC
BENPR
BGLVJ
CCPQU
DWQXO
H8D
HCIFZ
L7M
P5Z
P62
PHGZM
PHGZT
PIMPY
PKEHL
PQEST
PQGLB
PQQKQ
PQUKI
PRINS
DOI 10.1088/1742-6596/833/1/012010
DatabaseName Institute of Physics Open Access Journal Titles
IOPscience (Open Access)
CrossRef
Technology Research Database
ProQuest SciTech Collection
ProQuest Technology Collection
ProQuest Central (Alumni)
ProQuest Central UK/Ireland
Advanced Technologies & Aerospace Collection
ProQuest Central Essentials
ProQuest Central
Technology collection
ProQuest One Community College
ProQuest Central
Aerospace Database
SciTech Premium Collection (Proquest)
Advanced Technologies Database with Aerospace
Advanced Technologies & Aerospace Database
ProQuest Advanced Technologies & Aerospace Collection
ProQuest Central Premium
ProQuest One Academic (New)
Publicly Available Content Database
ProQuest One Academic Middle East (New)
ProQuest One Academic Eastern Edition (DO NOT USE)
ProQuest One Applied & Life Sciences
ProQuest One Academic
ProQuest One Academic UKI Edition
ProQuest Central China
DatabaseTitle CrossRef
Publicly Available Content Database
Advanced Technologies & Aerospace Collection
Technology Collection
Technology Research Database
ProQuest One Academic Middle East (New)
ProQuest Advanced Technologies & Aerospace Collection
ProQuest Central Essentials
ProQuest One Academic Eastern Edition
ProQuest Central (Alumni Edition)
SciTech Premium Collection
ProQuest One Community College
ProQuest Technology Collection
ProQuest SciTech Collection
ProQuest Central China
ProQuest Central
Advanced Technologies & Aerospace Database
ProQuest One Applied & Life Sciences
Aerospace Database
ProQuest One Academic UKI Edition
ProQuest Central Korea
ProQuest Central (New)
ProQuest One Academic
Advanced Technologies Database with Aerospace
ProQuest One Academic (New)
DatabaseTitleList Publicly Available Content Database
Database_xml – sequence: 1
  dbid: O3W
  name: Institute of Physics Open Access Journal Titles
  url: http://iopscience.iop.org/
  sourceTypes:
    Enrichment Source
    Publisher
– sequence: 2
  dbid: 8FG
  name: ProQuest Technology Collection
  url: https://search.proquest.com/technologycollection1
  sourceTypes: Aggregation Database
DeliveryMethod fulltext_linktorsrc
Discipline Physics
DocumentTitleAlternate Pseudo Jahn-Teller effect in control and rationalization of chemical transformations in two-dimensional compounds
EISSN 1742-6596
ExternalDocumentID 10_1088_1742_6596_833_1_012010
JPCS_833_1_012010
GroupedDBID 1JI
29L
2WC
4.4
5B3
5GY
5PX
5VS
7.Q
AAJIO
AAJKP
AALHV
ABHWH
ACAFW
ACHIP
AEFHF
AEJGL
AFKRA
AFYNE
AIYBF
AKPSB
ALMA_UNASSIGNED_HOLDINGS
ARAPS
ASPBG
ATQHT
AVWKF
AZFZN
BENPR
BGLVJ
CCPQU
CEBXE
CJUJL
CRLBU
CS3
DU5
E3Z
EBS
EDWGO
EJD
EQZZN
F5P
FRP
GROUPED_DOAJ
GX1
HCIFZ
HH5
IJHAN
IOP
IZVLO
J9A
KNG
KQ8
LAP
N5L
N9A
O3W
OK1
P2P
PIMPY
PJBAE
RIN
RNS
RO9
ROL
SY9
T37
TR2
TSCCA
UCJ
W28
XSB
~02
AAYXX
CITATION
OVT
PHGZM
PHGZT
8FD
8FE
8FG
ABUWG
AZQEC
DWQXO
H8D
L7M
P62
PKEHL
PQEST
PQGLB
PQQKQ
PQUKI
PRINS
ID FETCH-LOGICAL-c408t-562f834ecc12b80156cbccbc3c8905f9d0857556a25a21d671476740959fb52e3
IEDL.DBID IOP
ISSN 1742-6588
IngestDate Fri Jul 25 07:18:56 EDT 2025
Tue Jul 01 02:15:52 EDT 2025
Thu Apr 24 22:59:42 EDT 2025
Thu Jan 07 13:51:50 EST 2021
Wed Aug 21 03:41:51 EDT 2024
IsDoiOpenAccess true
IsOpenAccess true
IsPeerReviewed true
IsScholarly true
Issue 1
Language English
License Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
http://iopscience.iop.org/info/page/text-and-data-mining
http://creativecommons.org/licenses/by/3.0
LinkModel DirectLink
MergedId FETCHMERGED-LOGICAL-c408t-562f834ecc12b80156cbccbc3c8905f9d0857556a25a21d671476740959fb52e3
Notes ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
OpenAccessLink https://proxy.k.utb.cz/login?url=https://iopscience.iop.org/article/10.1088/1742-6596/833/1/012010
PQID 2573905916
PQPubID 4998668
PageCount 11
ParticipantIDs iop_journals_10_1088_1742_6596_833_1_012010
proquest_journals_2573905916
crossref_citationtrail_10_1088_1742_6596_833_1_012010
crossref_primary_10_1088_1742_6596_833_1_012010
ProviderPackageCode CITATION
AAYXX
PublicationCentury 2000
PublicationDate 2017-05-19
PublicationDateYYYYMMDD 2017-05-19
PublicationDate_xml – month: 05
  year: 2017
  text: 2017-05-19
  day: 19
PublicationDecade 2010
PublicationPlace Bristol
PublicationPlace_xml – name: Bristol
PublicationTitle Journal of physics. Conference series
PublicationTitleAlternate J. Phys.: Conf. Ser
PublicationYear 2017
Publisher IOP Publishing
Publisher_xml – name: IOP Publishing
References 11
22
12
13
14
15
16
17
18
Frisch M J (19) 2009
1
2
3
4
5
6
7
8
9
20
10
21
References_xml – ident: 10
  doi: 10.1016/j.chemphys.2015.07.015
– ident: 3
  doi: 10.1021/cr0004411
– ident: 12
  doi: 10.1139/v91-137
– ident: 20
  doi: 10.1063/1.1677527
– ident: 8
  doi: 10.1021/ic300786w
– ident: 2
  doi: 10.1017/CBO9780511524769
– ident: 13
  doi: 10.1021/om00027a030
– ident: 15
  doi: 10.1021/jp0155967
– ident: 4
– ident: 7
  doi: 10.1063/1.3516179
– ident: 5
  doi: 10.1016/0010-8545(88)80001-8
– ident: 17
  doi: 10.1007/978-94-010-9882-3
– ident: 21
  doi: 10.1016/j.chemphys.2015.02.017
– ident: 9
  doi: 10.1021/jp3084716
– ident: 1
  doi: 10.1021/cr300279n
– ident: 6
  doi: 10.1021/om1006038
– ident: 14
  doi: 10.1021/jp054841+
– year: 2009
  ident: 19
  publication-title: Gaussian 09, Revision B.01
– ident: 11
  doi: 10.1021/ja973186j
– ident: 16
  doi: 10.1016/S0065-2725(08)60341-4
– ident: 18
  doi: 10.1080/0026897042000274801
– ident: 22
  doi: 10.1016/j.chemphys.2015.04.009
SSID ssj0033337
Score 2.2095485
Snippet We show that the pseudo Jahn-Teller effect (PJTE) is instrumental in predicting and rationalizing structural changes in chemical transformations of...
SourceID proquest
crossref
iop
SourceType Aggregation Database
Enrichment Source
Index Database
Publisher
StartPage 12010
SubjectTerms Broken symmetry
Chemical compounds
Configurations
Coupling (molecular)
Electron states
Energy gap
Jahn-Teller effect
Physics
Restoration
Two dimensional analysis
SummonAdditionalLinks – databaseName: ProQuest Technology Collection
  dbid: 8FG
  link: http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwhV3dS8QwDC9-IPgifuLpKUV8k7Jbu3Xdk4h4yj3IgSf4VtZ2Q0G28zbx3zfZOj0RdOxpS1-SNEnT5BdCzl0mhOW5ZDkfCQYef8RMahSTVjipnCukbdE-7-XdYzR5ip98wq32ZZW9TWwNtass5sgDUC04nscQzVzO3xhOjcLbVT9CY5Wsh-BpUM_V-La3xAKepGuI5Aw8reo7hOHQ57-lMlBCBGGAPaTYRbvknFZfqvkvC926nfE22fLxIr3qBLxDVvJyl2y0dZu23iNv0zp_dxWdZM8lm2ESfkG7Eg36UlJfh06z0tGFz_r5vktaFdR6sADaLEWvoIW4tPmomEPk_w61g2LpOU5gqvfJ4_hmdn3H_BQFZqORahgEOIUSEYgq5EZh57Q1Fl5hFfCzSF07pDOWGY8zHjqZhBEC_GB-sDAxz8UBWSurMj8kFGK_0CRJkhmnoih2aWakTCx3WTKysNsGJO7Zp62HGMdJF6-6vepWSiPbNbJdA9t1qDu2D0jwtW7egWz8u-ICpKP9fqv_pT77QT2ZXj_8INBzVwzIsBf1N-W31h39_fuYbHJ0-Ijrmg7JWrN4z08gXGnMaauTnzOO4Xg
  priority: 102
  providerName: ProQuest
Title Pseudo Jahn-Teller effect in control and rationalization of chemical transformations in two-dimensional compounds
URI https://iopscience.iop.org/article/10.1088/1742-6596/833/1/012010
https://www.proquest.com/docview/2573905916
Volume 833
hasFullText 1
inHoldings 1
isFullTextHit
isPrint
link http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV3di9QwEA_eHYIvfot7nksQ3yTbNmnS9FGPW899uFv0Dn0LTdKiKO3ebhfBv96ZJlVXkUMspfRhpk0nk5khnfkNIc99JYTjtWI1TwUDj58yW1rNlBNeae8b5Qa0zzN1epkvPsgxm3CohelW0fTP4DYABQcRxoQ4nUAMzZmSpUq0EEmWYPknFlkdYPtKVPI358vRGAs4ilATiTxaj0XCf33Ojn_agzH8YaQHzzO_Q-w45pBw8nm27e3MffsNzvG_PuouuR3jUvoyMNwjN-r2Prk55Ie6zQNytdzUW9_RRfWxZRe42b-mIRWEfmppzHenVevpOu4uxvpO2jXURVAC2v8SJYO2I2v_tWMeOwwEdBCKKe7Y6WnzkFzOTy6OT1ns1sBcnuqeQSDVaJGDSmTcaqzQdtbBKZwuU9mUfmgGKlXFZcUzr4osRyAh3IdsrOS1eET2266tHxMK05jZoigq63WeS19WVqnCcV8VqYNVPSFynCPjIpQ5dtT4YoZf6lobFKdBcRoQp8lMEOeEJD_4VgHM41qOFzBjJq7rzbXUz3aoF8vjdzsEZuWbCTka9eknJRhOAVKCWP3wn974hNziGGcgnGx5RPb79bZ-ClFSb6dkT89fT8nBq5Oz5dspeiw5HdYGXM_F--9jzwV8
linkProvider IOP Publishing
linkToHtml http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwtV1fb9QwDLe2mxC8IP5qBwMiBE8o6jVp0_QBIRibbrdxOsFN2ltok1ZMQu3t2mniS_EZsduUbUJiT6v61DpR5Dix4_hnA7xxmZRWFIoXYiI5avwJz9Ncc2WlU9q5Utku2-dcTY-j2Ul8sgG_BywMhVUOe2K3Ubvako88QNHC43mM1syH1RmnqlF0uzqU0OjF4rD4dYFHtub9wWec37dC7O8td6fcVxXgNprolqPCL7WMcOihyDUhiW1u8ZVWY_9l6rqilbHKRJyJ0KkkjCjhDfnLyjwWhcR-N2ErIkTrCLY-7c0XX4e9X-KT9BBMwVG36wGTjMdM_y1VgZYyCANCrRJu94o63DytV__ohE7R7T-A-95CZR97kXoIG0X1CO50kaK2eQxni6Y4dzWbZT8qviS3_5r1QSHstGI-8p1llWNr72f0SE9Wl8z69ASsvWIvo9xT0_ai5o5qDfR5QhgFu1PNp-YJHN8Kh5_CqKqrYhsYWpthniRJljsdRbFLs1ypxAqXJROL63sM8cA-Y31Sc6qt8dN0l-taG2K7IbYbZLsJTc_2MQR_2636tB43tniHs2P8Cm9upH59jXq22P12jcCsXDmGnWGqLykv5fzZ_3-_grvT5Zcjc3QwP3wO9wSZG5RVNt2BUbs-L16gsdTmL72EMvh-24viD99HHjI
linkToPdf http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV3fS-QwEB7UQ7kXufMHt3d6F8Q3iW2TJk0fRV10T3RBRd9Ck7QoHO3ebuX-_Zu0WXU5DrH0oQ8zbZgkk4_pzDcA-67g3LJS0pLFnOKJH1OTG0Wl5U4q5yppO7bPS3l2m47uxf0SnD7XwjST4PoP8bEnCu5NGBLiVIQYmlEpchkpzqMk8uWfSRxNXLUMHwSXwlPoX_G7uUPmeGV9XaTXU2peKPzfdy2cUcs4jn8cdXf6DD_BeoCN5Kgf5GdYKusNWO3SN-1sE36PZ-WTa8ioeKjpjY_FT0mfqUEeaxLS0UlROzINwb9QfkmaitjAGUDaVyAWF6NXbf801PkGAD15B_EZ6L4R02wLboenN8dnNDRToDaNVUsR51SKpzhjCTPKF1BbY_HmVuWxqHLX9eoUsmCiYImTWZJ6nh8fJqyMYCXfhpW6qcsvQBACJibLssI4labC5YWRMrPMFVlscdMNQMzNp21gGvcNL37p7o-3UtqbXXuzazS7TnRv9gFEz3qTnmvjTY0DnB0dtt3sTem9BenR-Ph6QUDjGhrAznyqXyTRr3G0EkLpr-_64g9YG58M9cX55c9v8JF5ROCJX_MdWGmnT-Uu4pnWfO9W619sIOUz
openUrl ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Pseudo+Jahn-Teller+effect+in+control+and+rationalization+of+chemical+transformations+in+two-dimensional+compounds&rft.jtitle=Journal+of+physics.+Conference+series&rft.au=Gorinchoy%2C+N+N&rft.au=Bersuker%2C+I+B&rft.date=2017-05-19&rft.issn=1742-6588&rft.eissn=1742-6596&rft.volume=833&rft.spage=12010&rft_id=info:doi/10.1088%2F1742-6596%2F833%2F1%2F012010&rft.externalDBID=n%2Fa&rft.externalDocID=10_1088_1742_6596_833_1_012010
thumbnail_l http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1742-6588&client=summon
thumbnail_m http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1742-6588&client=summon
thumbnail_s http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1742-6588&client=summon