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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| Видавець: | НТК «Інститут монокристалів» НАН України |
|---|---|
| Дата: | 2015 |
| Автор: | |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2015
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| Назва видання: | Functional Materials |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/119551 |
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| Цитувати: | 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| id |
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irk-123456789-1195512017-06-08T03:05:31Z Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems Luzanov, A.V. Modeling and simulation 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. 2015 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/119551 en Functional Materials НТК «Інститут монокристалів» НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| topic |
Modeling and simulation Modeling and simulation |
| spellingShingle |
Modeling and simulation Modeling and simulation Luzanov, A.V. Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems 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. |
| format |
Article |
| author |
Luzanov, A.V. |
| author_facet |
Luzanov, A.V. |
| author_sort |
Luzanov, A.V. |
| title |
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_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_sort |
positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems |
| publisher |
НТК «Інститут монокристалів» НАН України |
| publishDate |
2015 |
| topic_facet |
Modeling and simulation |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/119551 |
| 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. |
| series |
Functional Materials |
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AT luzanovav positivechiralitymeasuresfromchiropticalpseudoscalarsapplicationstocarboncontainingmolecularsystems |
| first_indexed |
2023-10-18T20:34:43Z |
| last_indexed |
2023-10-18T20:34:43Z |
| _version_ |
1796150561678032896 |