Intra-ring haptotropic rearrangements of mn (CO) 3 in fluorenyl ligands
Joint Authors
Source
Journal of Saudi Chemical Society
Issue
Vol. 21, Issue 2 (28 Feb. 2017), pp.198-204, 7 p.
Publisher
Publication Date
2017-02-28
Country of Publication
Saudi Arabia
No. of Pages
7
Main Subjects
Topics
Abstract EN
Geometric parameters, and intra-ring haptotropic rearrangements p–p (intra-ring-HRs) N5 N3 f the manganesetricarbonyl complexes (N5-9-R-C13H8)Mn(CO)3, R=But and Ph in 18e zero-valence are carried out using density functional theory DFT at PBE / TZP level.
The calculated activation barriers to N5 N3 ntra-ring HR in (N5-9-R-C13H8)Mn(CO)3, R=But and Ph are (28.5 and 69.5 kcal.mol respectively).
The compute of HOMA and FLU indexes indicates the reduction of aromaticity when going from free to coordinated complex.
The energy decomposition analysis reveals the dominant ionic character in manganese–Cp bond in the presence of covalent contribution.
American Psychological Association (APA)
Laib, Suhaylah& Ouddai, Nadiyah. 2017. Intra-ring haptotropic rearrangements of mn (CO) 3 in fluorenyl ligands. Journal of Saudi Chemical Society،Vol. 21, no. 2, pp.198-204.
https://search.emarefa.net/detail/BIM-767188
Modern Language Association (MLA)
Laib, Suhaylah& Ouddai, Nadiyah. Intra-ring haptotropic rearrangements of mn (CO) 3 in fluorenyl ligands. Journal of Saudi Chemical Society Vol. 21, no. 2 (Feb. 2017), pp.198-204.
https://search.emarefa.net/detail/BIM-767188
American Medical Association (AMA)
Laib, Suhaylah& Ouddai, Nadiyah. Intra-ring haptotropic rearrangements of mn (CO) 3 in fluorenyl ligands. Journal of Saudi Chemical Society. 2017. Vol. 21, no. 2, pp.198-204.
https://search.emarefa.net/detail/BIM-767188
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 204
Record ID
BIM-767188