Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study

Autor:	Alagan Sekar, Thayalaraj Christopher Jeyakumar, Francisxavier Paularokiadoss, Selvaraj Immanuel
Rok vydání:	2021
Předmět:	Metal Crystallography Transition metal Group (periodic table) Aluminium atom Chemistry visual_art visual_art.visual_art_medium Charge density Physical and Theoretical Chemistry Dissociation (chemistry) Natural bond orbital
Zdroj:	Theoretical Chemistry Accounts. 140
ISSN:	1432-2234 1432-881X
DOI:	10.1007/s00214-021-02801-5
Popis:	The reaction, electronic, molecular structures and bonding analysis of the haloalumylene substituted carbonyl complexes of the transition metal [TM(CO)3(AlX)] (TM = Group 10 metals; X = Halogens) were investigated at DFT/B3LYP/LANL2DZ/6-31G* level of theories. The charge distribution, orbital interaction between the transition metal (M) aluminium atom were analysed by NBO calculations. Energy dissociation analysis of the metal fragment and the haloalumylene fragment was studied. The feasibility of [TM(CO)3(AlX)] complexes were studied through five members coordinated transition state (TS).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::098db452849054fd588d4ab1ccb88429 https://doi.org/10.1007/s00214-021-02801-5 Zobrazit plný text záznamu Full text from SpringerLink