✦ LIBER ✦

Correlated calculations of indirect nuclear spin-spin coupling constants for XH4 (X = Si, Ge, and Sn)

✍ Scribed by Sheela Kirpekar; Hans Jørgen Aagaard Jensen; Jens Oddershede

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 903 KB
Volume: 188
Category: Article
ISSN: 0301-0104
DOI: 10.1016/0301-0104(94)00260-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Local spin density calculations for XH3-

Local spin density calculations for XH3- and XH4-type molecules (X=C, Si, Ge and Sn)

✍ A. Selmani; D.R. Salahub 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 301 KB

Linear combination of Gaussian-type orbital-local spin density (LCGTO LSD) calculations have been performed from the XHS radical (X=C, Si, Ge and Sn). These calculations show, in agreement with experiment and with other calculations, that, within the LSD approximation, CH, is planar whereas SiH,, Ge

Coupled hartree-fock and second order po

Coupled hartree-fock and second order polarization propagator calculations of indirect nuclear spin-spin coupling constants for diatomic molecules

✍ Jens Oddershede; Poul Jørgensen; Nelson H.F. Beebe 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 640 KB

Calculation of the isotropic nuclear spi

Calculation of the isotropic nuclear spin spin coupling constants for H2O, NH3 and CH4

✍ M. Maestro; R. Moccia; M. Zandomeneghi 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 425 KB

Isokopic nuclear spti spin coupling constants have been e-&dated for ti possible couplings in HIO, NH3 and CH4 by two different double perturbation techniques. All calculations were performed employing bases of decors constructed with SCF canonical and, for H20, localized orbitals, produced by exten

Finite perturbation MCSCF and CI calcula

Finite perturbation MCSCF and CI calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds

✍ Aatto Laaksonen; Jozef Kowalewski; Victor R. Saunders 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 520 KB

The performance of hybrid density functi

The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons

✍ Ola B. Lutnæs; Torgeir A. Ruden; Trygve Helgaker 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 164 KB 👁 1 views

Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the

1-Cyclohepta-2,4,6-trienyl-selanes—a 77S

1-Cyclohepta-2,4,6-trienyl-selanes—a 77Se NMR study: Indirect nuclear 77Se13C spin–spin coupling constants and application of density functional theory (DFT) calculations

✍ Bernd Wrackmeyer; Zureima García Hernández; Max Herberhold 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 229 KB

## Abstract 1‐Cyclohepta‐2,4,6‐trienyl‐selanes Se(C~7~H~7~)~2~ (2c), RSeC~7~H~7~ with R = Bu, ^t^Bu, Ph, 4‐FC~6~H~4~ (12a,b,c,d) were prepared by the reaction of the corresponding silanes, Si(SeMe~3~)~2~ and RSeSiMe~3~, respectively, with tropylium bromide C~7~H~7~Br. In spite of the low stabi