Density Functional Studies of the Dipole Polarizabilities of Substituted Stilbene, Azoarene and Related Push-Pull Molecules

Density Functional Studies of the Dipole Polarizabilities of Substituted Stilbene, Azoarene and Related Push-Pull Molecules

We report high quality B3LYP Ab Initio studies of the electric dipole polarizability of three related series of molecules: para-XC6H4Y, XC6H4CH=CHC6H4Y and XC6H4N=NC6H4Y, where X and Y represent H together with the six various activating through deactivating groups NH2, OH, OCH3, CHO, CN and NO2. Mo...

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Bibliographic Details
Main Authors: Humberto J. Soscún Machado, Beatrice Nikolaidi, Alan Hinchliffe
Format: Article
Language:English
Published: MDPI AG 2004-09-01
Series:International Journal of Molecular Sciences
Subjects:
Ab Initio
Miller indices
AM1
dipole polarizability
QSAR
Stilbene
azoarene
push-pull mechanism
Online Access:http://www.mdpi.com/1422-0067/5/8/224/

Internet

http://www.mdpi.com/1422-0067/5/8/224/

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