Ab initio RHF and density functional B3LYP and B3PW91 study of (NPF₂)_n; n=2,3,4 and (NPX₂)₃; X=H, Cl, Br cyclic phosphazenes

Authors: Sabzyan H.; Kalantar Z.

Source: Journal of Molecular Structure: THEOCHEM, Volume 663, Number 1, 28 November 2003 , pp. 149-157(9)

Publisher: Elsevier

This article is hosted on another website.

You may be required to register, activate a subscription or purchase the article before you can obtain the full text.

Keywords: Cyclic phosphazenes; Vibrational frequencies; Thermochemistry; Natural bond orbital; Cross population; Aromaticity

Language: English

Document Type: Research article

DOI: http://dx.doi.org/10.1016/j.theochem.2003.08.132

Affiliations: 1: Department of Chemistry, University of Isfahan, 81746-73441, I.R., Isfahan, Iran

Publication date: 2003-11-28

Free content

New content

Open access content

Subscribed content

Free trial content

Here are a few pages on the site that we think you may find useful:

Website © Publishing Technology. Article copyright remains with the publisher, society or author(s) as specified within the article.

Ab initio RHF and density functional B3LYP and B3PW91 study of (NPF2)n; n=2,3,4 and (NPX2)3; X=H, Cl, Br cyclic phosphazenes