✦ LIBER ✦

Calculation of NMR coupling constants with SCF LCGO MO wavefunctions

✍ Scribed by J. Kowalewski; R. Vestin; B. Roos

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 558 KB
Volume: 12
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80608-5

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The calculation of NMR spin-spin couplin

The calculation of NMR spin-spin coupling constants using standard LCAO-SCF-MO methods

✍ J.M André; J.B Nagy; E.G Derouane; J.G Fripiat; D.P Vercauteren 📂 Article 📅 1977 🏛 Elsevier Science ⚖ 839 KB

NMR spectra, MO calculations of spin–spi

NMR spectra, MO calculations of spin–spin coupling constants and conformational analysis of substituted 1,3-dioxolanes

✍ Rois Benassi; Luisa Schenetti; Ferdinando Taddei; Luigi Villa; Vincenzo Ferri 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 918 KB

## Abstract The NMR spectra of a number of 2,4‐disubstituted 1,3‐dioxolanes have been recorded and the proton chemical shifts and coupling constants derived from complete spectral analysis. Vicinal coupling constants were found to be dependent on the substituent at C‐4 and this effect is more prono

Calculations of spin-spin coupling const

Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions

✍ Gustavo E. Scuseria; Rubén H. Contreras 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 353 KB

Nuclear spm-spm couphng CO~SSIIUI~S xc calculakd wth lhc self-consWent polanzation prop~!s~or appro\nn~lron method stmtmg from a scmr-cmpmcJl nonsmglct unstable ~'avcfunct~on. IXccts on o and n rnnsmllrcd componcnrs arc scparatcly analyscd. Results show tht tins approum~tlon IS an adcquatc fraw%orl

Dynamic NMR: comparison of the experimen

Dynamic NMR: comparison of the experimental barriers to internal rotation in N,N-dimethylformamide with those calculated by the ab initio SCF MO method

✍ V.S. Dimitrov; J.A. Ladd 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 428 KB

Use of molecular dynamics simulations wi

Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice

✍ Rolf Eggenberger; Stefan Gerber; Hanspeter Huber; Debra Searles; Marc Welker 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 757 KB

The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli