Hypervalency in Organic Crystals: A Case Study of the Oxicam Sulfonamide Group Научная публикация
Журнал |
The Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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Вых. Данные | Год: 2016, Том: 120, Номер: 51, Страницы: 10289-10296 Страниц : 8 DOI: 10.1021/acs.jpca.6b10703 | ||||||
Ключевые слова | Active pharmaceutical ingredients Bonding structure Chemical equations Classical approach Electronic natures Natural bonding orbitals Parametrizations Topological description | ||||||
Авторы |
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Организации |
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Реферат:
The theoretical charge density of the active pharmaceutical ingredient piroxicam (PXM) was evaluated through density functional theory with a localized basis set. To understand the electronic nature of the sulfur atom within the sulfonamide group, a highly ubiquitous functional group in pharmaceutical molecules, a theoretical charge density study was performed on PXM within the framework of Bader theory. Focus is on developing a topological description of the sulfur atom and its bonds within the sulfonamide group. It was found that sulfur d-orbitals do not participate in bonding. Instead, the existence of a strongly polarized ("ionic") bonding structure is found through a combined topological and natural bonding orbital analysis. This finding is in stark contrast to long-held theories of the bonding structure of organic sulfonamide and has important implications for the parametrization of calculations using classical approaches. (Chemical Equation Presented).
Библиографическая ссылка:
Tantardini C.
, Boldyreva E.V.
, Benassi E.
Hypervalency in Organic Crystals: A Case Study of the Oxicam Sulfonamide Group
The Journal of Physical Chemistry A. 2016. V.120. N51. P.10289-10296. DOI: 10.1021/acs.jpca.6b10703 WOS Scopus РИНЦ
Hypervalency in Organic Crystals: A Case Study of the Oxicam Sulfonamide Group
The Journal of Physical Chemistry A. 2016. V.120. N51. P.10289-10296. DOI: 10.1021/acs.jpca.6b10703 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 24 окт. 2016 г. |
Принята к публикации: | 6 дек. 2016 г. |
Опубликована online: | 16 дек. 2016 г. |
Опубликована в печати: | 29 дек. 2016 г. |
Идентификаторы БД:
Web of science | WOS:000391160200024 |
Scopus | 2-s2.0-85018944582 |
РИНЦ | 31016605 |
Chemical Abstracts | 2016:2054352 |
Chemical Abstracts (print) | 166:65110 |
OpenAlex | W2560327832 |