An Investigation of σ and π Contributions to Long-range 1H–1H Coupling Constants in Planar Aromatic Derivatives Using CNDO and INDO Molecular Orbital Calculations | Zendy

I. R. Peat | Zendy; William F. Reynolds | Zendy

Open Access

An Investigation of σ and π Contributions to Long-range ¹H–¹H Coupling Constants in Planar Aromatic Derivatives Using CNDO and INDO Molecular Orbital Calculations

Author(s) -

I. R. Peat,

William F. Reynolds

Publication year - 1974

Publication title -

canadian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.323

H-Index - 68

eISSN - 1480-3291

pISSN - 0008-4042

DOI - 10.1139/v74-348

Subject(s) - cndo/2 , chemistry , coupling constant , molecular orbital , computational chemistry , planar , molecular physics , atomic physics , molecule , quantum mechanics , physics , organic chemistry , computer graphics (images) , computer science

Molecular orbital calculations of coupling constants based on finite perturbation theory in the CNDO/2 and INDO approximations have been carried out for styrene, benzaldehyde, and naphthalene. INDO calculations have also been carried out in which one-center exchange integrals involved in σ–π interaction are omitted (INDO(σ) calculations). Both CNDO and INDO(σ) constants give reasonable estimates of σ contributions to long-range 1 H– 1 H couplings, with the former giving better results when strongly stereospecific σ contributions are present. INDO calculations also give reasonable, but generally overestimated, π contributions to these couplings.

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