Theoretical studies of lithium bonding in lithium chloride/aliphatic amine complexes


Autoria(s): Szczesniak, MM; Piecuch, P; Ratajczak, H; Orvillethomas, WJ; Rao, CNR; Latajka, Z
Data(s)

15/03/1985

Resumo

In the systematic study of amine … LiCl [amines = NH3, CH3NH2, (CH3)2NH] complexes the possibility of an ion-pair structure and the effect of methylation on the stabilization energy is investigated. ΔEis evaluated by the SCF/4-31G method and augmented by the approximate dispersion energy calculated perturbationally. The interaction energy decreases with the increasing number of methyl groups in the amine. The dispersion energy plays a negligible role in the stabilization of complexes. None of the systems studied are ion pairs; their Li bonds are of a so-called molecular type. Due to the divergence of the multipole expansion, the attempt to correct the 4-31G stabilization energies via the electrostatic energy fails. The relative order of the ΔE in the series of complexes is verified instead in the extended basis set calculation. The lithium bonds are compared with their H-bonded analogues.

Formato

application/pdf

Identificador

http://eprints.iisc.ernet.in/22029/1/22.pdf

Szczesniak, MM and Piecuch, P and Ratajczak, H and Orvillethomas, WJ and Rao, CNR and Latajka, Z (1985) Theoretical studies of lithium bonding in lithium chloride/aliphatic amine complexes. In: Chemical Physics, 94 (1-2). pp. 55-63.

Publicador

Elsevier Science

Relação

http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFM-44FN5X0-5C&_user=512776&_rdoc=1&_fmt=&_orig=search&_sort=d&_docanchor=&view=c&_acct=C000025298&_version=1&_urlVersion=0&_userid=512776&md5=ad50ef4948267f6d23f8041206458779

http://eprints.iisc.ernet.in/22029/

Palavras-Chave #Solid State & Structural Chemistry Unit
Tipo

Journal Article

PeerReviewed