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The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. Theσandπcontributions within the FPT INDO method

✍ Scribed by Alejandro R. Engelmann; Rubén H. Contreras; Julio C. Facelli

Publisher: Springer
Year: 1981
Tongue: English
Weight: 341 KB
Volume: 59
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00574433

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The use of partially restricted molecula

The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants

✍ Alejandro R Engelmann; Gustavo E Scuseria; Rubén H Contreras 📂 Article 📅 1982 🏛 Elsevier Science ⚖ 610 KB

The use of partially restricted molecula

The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin–spin coupling constants. III—an INDO study of long-range FH couplings in fluorinated derivatives of toluene

✍ J. C. Facelli; C. G. Giribet; R. H. Contreras 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 474 KB 👁 1 views

## Abstract Transmission mechanisms of long‐range FH couplings in several fluorinated derivatives of toluene are analysed carrying out partially restricted molecular orbital calculations at the INDO level of approximation. All π‐components follow the A+B sin^2^θ dependence, with the dihedral angle