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Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies

Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies

The inter- and intracolumnar arrangements of the perylene tetracarboxylic diimide (PDI) was investigated experimentally and theoretically by using X-ray diffraction with combined DFT computation and molecular dynamics simulation. The structure was found to be hexagonal with a packing parameter of ne...

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Main Author: Pokropivny, A.
Format: Article
Language:English
Published: Інститут проблем матеріалознавства ім. І.М. Францевича НАН України 2010
Series:Наноструктурное материаловедение
Subjects:
Методы исследования наноструктур и наноматериалов
Online Access:http://dspace.nbuv.gov.ua/handle/123456789/62702
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spelling irk-123456789-627022014-05-25T03:01:53Z Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies Pokropivny, A. Методы исследования наноструктур и наноматериалов The inter- and intracolumnar arrangements of the perylene tetracarboxylic diimide (PDI) was investigated experimentally and theoretically by using X-ray diffraction with combined DFT computation and molecular dynamics simulation. The structure was found to be hexagonal with a packing parameter of nearest column a = 2.025 nm characterized by a ~ 45° twist of molecules within the columns. Меж- и внутриколоночные упорядочения перилена были исследованы экспериментально и теоретически при использовании рентгеновской дифракции с комбинированными вычислениями методами функционала плотности и молекулярной динамики. Структура кристалла определена как гексагональная с упаковочным параметром самой близкой колонки a = 2,025 нм с характерным твистом ~ 45° молекул в пределах колонок. Між- і внутрішньоколончасті впорядкування перилену було досліджено експериментально й теоретично при використанні рентгенівської дифракції з комбінованими обчисленнями методами функціоналу густини та молекулярної динаміки. Структуру кристала визначено як гексагональну з пакувальним параметром найближчої колонки a = 2,025 нм із характерним твістом ~ 45° молекул у межах колонок. 2010 Article Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies / A. Pokropivny // Наноструктурное материаловедение. — 2010. — № 1. — С. 53-58. — Бібліогр.: 20 назв. — англ. 1996-9988 http://dspace.nbuv.gov.ua/handle/123456789/62702 541.183.24:576.8 en Наноструктурное материаловедение Інститут проблем матеріалознавства ім. І.М. Францевича НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
topic Методы исследования наноструктур и наноматериалов
Методы исследования наноструктур и наноматериалов
spellingShingle Методы исследования наноструктур и наноматериалов
Методы исследования наноструктур и наноматериалов
Pokropivny, A.
Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies
Наноструктурное материаловедение
description The inter- and intracolumnar arrangements of the perylene tetracarboxylic diimide (PDI) was investigated experimentally and theoretically by using X-ray diffraction with combined DFT computation and molecular dynamics simulation. The structure was found to be hexagonal with a packing parameter of nearest column a = 2.025 nm characterized by a ~ 45° twist of molecules within the columns.
format Article
author Pokropivny, A.
author_facet Pokropivny, A.
author_sort Pokropivny, A.
title Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies
title_short Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies
title_full Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies
title_fullStr Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies
title_full_unstemmed Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies
title_sort supramolecular organization and electronic structure of perylene tetracarboxylic diimide: x-ray diffraction and theoretical studies
publisher Інститут проблем матеріалознавства ім. І.М. Францевича НАН України
publishDate 2010
topic_facet Методы исследования наноструктур и наноматериалов
url http://dspace.nbuv.gov.ua/handle/123456789/62702
citation_txt Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies / A. Pokropivny // Наноструктурное материаловедение. — 2010. — № 1. — С. 53-58. — Бібліогр.: 20 назв. — англ.
series Наноструктурное материаловедение
work_keys_str_mv AT pokropivnya supramolecularorganizationandelectronicstructureofperylenetetracarboxylicdiimidexraydiffractionandtheoreticalstudies
first_indexed 2023-10-18T18:41:46Z
last_indexed 2023-10-18T18:41:46Z
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