Experimental and theoretical study of lithium(1+) affinities of methyldiazoles

Autor:	Manuel Yáñez, R. W. Taft, Manuel Alcamí, Otilia Mó, Frederick Anvia
Rok vydání:	1990
Předmět:	Chemistry Stereochemistry Binding energy General Engineering Substituent Ionic bonding Charge density chemistry.chemical_element Electronic structure Affinities chemistry.chemical_compound Physical chemistry Lithium Physical and Theoretical Chemistry Ion cyclotron resonance
Zdroj:	The Journal of Physical Chemistry. 94:4796-4804
ISSN:	1541-5740 0022-3654
DOI:	10.1021/j100375a011
Popis:	The gas-phase Li + affinities of a wide set of methyldiazoles were obtained by ion cyclotron resonance techniques. Simultaneously, Hartree-Fock calculations at the 3-21G level have been performed to investigate the structure and stability of these Li + complexes. A topological analysis of the Laplacian of the electronic charge density reveals that the nature of the N-Li linkage is markedly ionic and therefore noticeably different from the N-H linkage in the corresponding protonated species. However, both experimental and theoretical results show that methyl substituent effects on Li + binding energies are practically additive
Databáze:	OpenAIRE
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