✦ LIBER ✦

Some calculations of the solvent dependences of phosphorus nuclear shielding

✍ Scribed by B. Nalamphun; G. A. Webb

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 367 KB
Volume: 21
Category: Article
ISSN: 0749-1581
DOI: 10.1002/omr.1270210613

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Some CNDO/S parameterized calculations o

Some CNDO/S parameterized calculations of intramolecular effects on nuclear shielding

✍ B. T. Hamdi; D. J. Reynolds; G. A. Webb 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 299 KB

Some shielding calculations, using Pople's SOS model, are reported for B, C, N, F, P and Si as a function of changes in bond length and pyramidal bond angle. In all cases considered, the shielding is predicted to decrease as the bond length increases, which is in line with the available experimental

Systematic investigation on the geometri

Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants

✍ Ying Zhang; Xin Xu; Yijing Yan 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 151 KB

## Abstract We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional methods of B3LYP, PBE0, and OPBE. We find that the OPBE exchange‐correlation functional performs remarkably well

Some INDO calculations of the dependence

Some INDO calculations of the dependence of one-bond phosphorus-phosphorus coupling upon molecular geometry

✍ S. Duangthai; G. A. Webb 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 326 KB

Temperature dependence of 13C nuclear ma

Temperature dependence of 13C nuclear magnetic shielding in some aliphatic alcohols

✍ K. Jackowski; W. T. Raynes 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 447 KB 👁 1 views

## Abstract The ^13^C nuclear shielding in methanol, ethanol and isopropanol has been measured over the temperature range 186–325 K. Corrections to the observed shifts have been made to allow for the temperature dependence of the shielding of the external tetramethylsilane reference and for the tem

INDO calculations of the solvent depende

INDO calculations of the solvent dependence of some spin–spin couplings of fluorocarbons

✍ S. N. Shargi; G. A. Webb 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 238 KB

## Abstract The results of some SCPT and SOS calculations of ^1^__J__(CH), ^1^__J__(FC), ^2^__J__(FH), ^3^__J__(FH), ^3^__J__(FF) and ^1^__J__(CC) in a variety of solvents are reported. The calculations employ the solvaton model and INDO parameters. In almost all cases the coupling is predicted to

The inclusion of correlation in the calc

The inclusion of correlation in the calculation of phosphorus NMR chemical shieldings

✍ D. B. Chesnut; E. F. C. Byrd 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 543 KB

## The effects of including correlation in the calculation of phosphorus nuclear magnetic resonance (NMR) chemical shielding has been investigated for a variety of molecules in the Hartree-Fock, second-order Mder-Plesset (MP2), and estimated infinite-order Merller-Plesset theory ab initio approaches