Conformational Analysis in Solution of a Chiral Bisoxazoline Molecule: Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Study | Zendy

A. Aamouche | Zendy; Philip J. Stephens | Zendy

Open Access

Conformational Analysis in Solution of a Chiral Bisoxazoline Molecule: Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Study

Author(s) -

A. Aamouche,

Philip J. Stephens

Publication year - 2011

Publication title -

international journal of spectroscopy

Language(s) - English

Resource type - Journals

eISSN - 1687-9457

pISSN - 1687-9449

DOI - 10.1155/2011/905045

Subject(s) - density functional theory , molecule , vibrational circular dichroism , chemistry , crystallography , spectroscopy , circular dichroism , spectral line , computational chemistry , physics , quantum mechanics , astronomy , organic chemistry

The conformations of the chiral bisoxazoline: 2,2′-methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole] (also named IndaBOX), have been studied. Density functional theory (DFT) calculations identify four inequivalent stable conformations. Two, I and II have, C2 symmetry; two, III and IV, have C1 symmetry. The electronic energies of I–IV are ordered: I

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research