Quadrupole moment versus Molecular Electrostatic Potential: Strange behavior of ethynyl-substituted benzenes

Autor:	Antonio Bauzá, Pere M. Deyà, Antonio Frontera, David Quiñonero
Rok vydání:	2013
Předmět:	Dipole Computational chemistry Chemistry Quadrupole Perpendicular General Physics and Astronomy Interaction energy Physical and Theoretical Chemistry Ring plane HOMO/LUMO Molecular physics Symmetry (physics) Ion
Zdroj:	Chemical Physics Letters. 567:60-65
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2013.02.064
Popis:	In this Letter we demonstrate that the quadrupole moment (Qzz) of aromatic compounds shows a strong correlation with the MEP value computed along the main symmetry axis perpendicular to the ring plane. The Qzz value correlates well with both the LUMO energy level and the dipoles created by the substituents. Latter result allows conciliating two different points of view regarding the source of the electrostatic contribution to the total interaction energy ion–π complexes of substituted benzenes. The ethynyl group presents a strange behavior that is analyzed in this Letter, using several tools including MEP and SAPT analysis among others.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fde76970e0ffc81ac44b2230086bf718 https://doi.org/10.1016/j.cplett.2013.02.064 Zobrazit plný text záznamu Full Text from ScienceDirect