Cookies Policy

This site uses cookies. By continuing to browse the site you are agreeing to our use of cookies.

I accept this policy

Find out more here

Structure and Charge Distribution, Electronic and Vibrational (Hyper)Polarizabilities of Some TICT Molecules

No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.

Brill’s MyBook program is exclusively available on BrillOnline Books and Journals. Students and scholars affiliated with an institution that has purchased a Brill E-Book on the BrillOnline platform automatically have access to the MyBook option for the title(s) acquired by the Library. Brill MyBook is a print-on-demand paperback copy which is sold at a favorably uniform low price.

Access this article

+ Tax (if applicable)
Add to Favorites
You must be logged in to use this functionality

image of Computing Letters

Dipole moment, vibrational and electronic isotropic polarizabilities and first hyperpolarizabilities have been determined for a set of intramolecular charge transfer molecules qt the HF/6-31G level. The vibrational contributions to the (hyper)polarizabilities have been computed using the formulation of Bishop and Kirtman. The study have been mainly focused in the effect of the inter ring twist angle upon these quantities and upon the inter ring bond character and the BLA. It has been found that tuning the twist angle affects substantially both electronic and geometrical structures. The results show that ground state dipole moment, electronic (hyper)polarizabilities increases with the dihedral inter ring angle however the vibrational quantities Δαv and βμv show a maximum value at ∼78°.

Affiliations: 1: Laboratoire de Physico-Chimie Théorique et Chimie Informatique, faculty of chemistry USTHB university, Algiers 16111, Algeria; 2: Laboratoire de Physico-Chimie Théorique et Chimie Informatique, faculty of chemistry USTHB university, Algiers 16111, Algeria; Department of Chemistry, UMMTO university, Tizi-ouzou 15000, Algeria


Full text loading...


Data & Media loading...

Article metrics loading...



Can't access your account?
  • Tools

  • Add to Favorites
  • Printable version
  • Email this page
  • Subscribe to ToC alert
  • Get permissions
  • Recommend to your library

    You must fill out fields marked with: *

    Librarian details
    Your details
    Why are you recommending this title?
    Select reason:
    Computing Letters — Recommend this title to your library
  • Export citations
  • Key

  • Full access
  • Open Access
  • Partial/No accessInformation