Electronics structures of amidine and its complex with platinum(IV). Orotonation of coordinated amidine

Autor:	N. S. Panina, Yu. N. Kukushkin
Rok vydání:	1996
Předmět:	Ab initio chemistry.chemical_element Protonation Ion Inorganic Chemistry CNDO/2 Amidine Crystallography chemistry.chemical_compound chemistry Computational chemistry Atom Materials Chemistry Redistribution (chemistry) Physical and Theoretical Chemistry Platinum
Zdroj:	Journal of Structural Chemistry. 37:192-195
ISSN:	1573-8779 0022-4766
DOI:	10.1007/bf02591045
Popis:	The electronic structures of amidine CH3C(NH)NH2 and its complex [Pt(NH3)5{CH3C(NH)NH2}]4+ are studied by the semiempirical CNDO method and by the ab initio Hartree-Fock-Roothaan method using the effective core potential for the platinum atom by the GAUSSIAN-92 program. It is shown that in free amidine the protonation of the NH group is energetically more profitable than the protonation of the NH2 group. Formation of the amidine-platinum(IV) ion complex is accompanied by a considerable redistribution of electron density in amidine atoms and bonds. In the above complex, the amidine NH2 group exhibits enhanced protophilic properties.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::bbb307c8cf64cc294f776dc8968e3a8d https://doi.org/10.1007/bf02591045 Zobrazit plný text záznamu Full text from SpringerLink