Comprehensive investigations on DNa center dot center dot center dot A (D = H/F) complexes show why `sodium bonding' is not commonly observed


Autoria(s): Parajuli, R; Arunan, E
Data(s)

01/05/2013

Resumo

A comprehensive study of D-Na center dot center dot center dot A (D = H/F) complexes has been done using advanced ab initio and atoms in molecule (AIM) theoretical analyses. The correlation between electron density at bond critical point and binding energy gives a distinguishing feature for hydrogen bonding, different from the `electrostatic complexes' formed by LiD and NaD. Moreover, the LiD/NaD dimers have both linear and anti-parallel minima, as expected for electrostatic dipole-dipole interactions. The HF dimer has a quasi-linear minimum and the anti-parallel structure is a saddle point. Clearly, characterizing hydrogen bonding as `nothing but electrostatic interaction between two dipoles' is grossly in error.

Formato

application/pdf

Identificador

http://eprints.iisc.ernet.in/46690/1/Che_Phy_Let_568_63_2013.pdf

Parajuli, R and Arunan, E (2013) Comprehensive investigations on DNa center dot center dot center dot A (D = H/F) complexes show why `sodium bonding' is not commonly observed. In: Chemical Physics Letters, 568 . pp. 63-69.

Publicador

Elsevier Science

Relação

http://dx.doi.org/10.1016/j.cplett.2013.03.044

http://eprints.iisc.ernet.in/46690/

Palavras-Chave #Inorganic & Physical Chemistry
Tipo

Journal Article

PeerReviewed