A computational study of  2  J  HH ( gem ) indirect spin–spin coupling constants in simple hydrides of the second and third periods | Zendy

Alkorta Ibon | Zendy; Provasi Patricio F. | Zendy; Aucar Gustavo A. | Zendy; Elguero José | Zendy

Premium

A computational study of 2 J HH ( gem ) indirect spin–spin coupling constants in simple hydrides of the second and third periods

Author(s) -

Alkorta Ibon,

Provasi Patricio F.,

Aucar Gustavo A.,

Elguero José

Publication year - 2008

Publication title -

magnetic resonance in chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.483

H-Index - 72

eISSN - 1097-458X

pISSN - 0749-1581

DOI - 10.1002/mrc.2181

Subject(s) - chemistry , geminal , electronegativity , coupling constant , propagator , spin (aerodynamics) , atomic physics , computational chemistry , atom (system on chip) , molecule , quantum mechanics , stereochemistry , thermodynamics , physics , organic chemistry , computer science , embedded system

Several theoretical methods have been used to compute 2 J HH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide 1 J XH spin–spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second‐order polarization propagator approximation (SOPPA)/sad J . The geminal coupling constants appear to be dependent on the electronegativity of the X‐atom. Copyright © 2008 John Wiley & Sons, Ltd.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research