Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems
A new chirality quantification scheme is proposed based on a special procedure transforming molecular pseudoscalar into positive index. The optical rotatory strengths (estimated semiempirically) are used for the corresponding characterization of chiral molecules. We show several specific examples of...
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| Published in: | Functional Materials |
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| Date: | 2015 |
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| Format: | Article |
| Language: | English |
| Published: |
НТК «Інститут монокристалів» НАН України
2015
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/119551 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems / A.V. Luzanov // Functional Materials. — 2015. — Т. 22, № 3. — С. 355-364. — Бібліогр.: 48 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862552743737032704 |
|---|---|
| author | Luzanov, A.V. |
| author_facet | Luzanov, A.V. |
| citation_txt | Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems / A.V. Luzanov // Functional Materials. — 2015. — Т. 22, № 3. — С. 355-364. — Бібліогр.: 48 назв. — англ. |
| collection | DSpace DC |
| container_title | Functional Materials |
| description | A new chirality quantification scheme is proposed based on a special procedure transforming molecular pseudoscalar into positive index. The optical rotatory strengths (estimated semiempirically) are used for the corresponding characterization of chiral molecules. We show several specific examples of using the present method. The focus is made on dissymmetric π-conjugated systems constituting some special molecular materials (helicens etc.). A simplified technique of partitioning the chirality index into atomic contributions is reported. For most presented examples, the atomic distribution of chirality are found to be highly delocalized over the whole carbon backbone.
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| first_indexed | 2025-11-25T21:02:31Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-119551 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-11-25T21:02:31Z |
| publishDate | 2015 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | Luzanov, A.V. 2017-06-07T11:33:46Z 2017-06-07T11:33:46Z 2015 Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems / A.V. Luzanov // Functional Materials. — 2015. — Т. 22, № 3. — С. 355-364. — Бібліогр.: 48 назв. — англ. 1027-5495 DOI: http://dx.doi.org/10.15407/fm22.03.355 https://nasplib.isofts.kiev.ua/handle/123456789/119551 A new chirality quantification scheme is proposed based on a special procedure transforming molecular pseudoscalar into positive index. The optical rotatory strengths (estimated semiempirically) are used for the corresponding characterization of chiral molecules. We show several specific examples of using the present method. The focus is made on dissymmetric π-conjugated systems constituting some special molecular materials (helicens etc.). A simplified technique of partitioning the chirality index into atomic contributions is reported. For most presented examples, the atomic distribution of chirality are found to be highly delocalized over the whole carbon backbone. en НТК «Інститут монокристалів» НАН України Functional Materials Modeling and simulation Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems Article published earlier |
| spellingShingle | Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems Luzanov, A.V. Modeling and simulation |
| title | Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems |
| title_full | Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems |
| title_fullStr | Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems |
| title_full_unstemmed | Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems |
| title_short | Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems |
| title_sort | positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/119551 |
| work_keys_str_mv | AT luzanovav positivechiralitymeasuresfromchiropticalpseudoscalarsapplicationstocarboncontainingmolecularsystems |