𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Chemical shifts calculation in a CNDO framework. I. Formulation and analysis of the model

✍ Scribed by Josep M. Riera; Josep Mariné

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
315 KB
Volume
25
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Expressions for the second‐row nuclei chemical shifts calculation using a CNDO‐SCF wave function are outlined. In collating it with the Pugmire and Grant's equations, a term with a changed sign appears. Both sets of equations are applied to a study of carbon‐13 chemical shifts in alkanes down to C~7~; results are interpreted with aid of the Lindeman–Adams' empirical equation. Expressions proposed are confirmed for an excellent agreement with experimental data.

📜 SIMILAR VOLUMES

A CNDO calculation of the hydrogen bond
A CNDO calculation of the hydrogen bond and the blue shift in formaldehyde-water
✍ W.H. De Jeu 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 289 KB

A CNDC calculation is performed on formaldehyde and formaldehyde-water in the ground state and in the lowest excited state. The Ii bonds in the ground state and in the excited state are very similar although the latter is a little weaker. This difference corresponds to the blue shift th the n -7;-

a priori Calculations of molecular physi
a priori Calculations of molecular physical constants: II—an improvement in chemical shift calculations using a modified version of the CNDO/S method
✍ G. Pouzard; M. Rajzmann 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB

## Abstract A modification is introduced into the CNDO/S method which takes into account electronegativity differences between atoms in a molecule. Results of ^13^C chemical shift calculations are largely improved by such a procedure with respect to those obtained using conventional CNDO/S wave fun

Quantum-chemical and empirical calculati
Quantum-chemical and empirical calculations on phospholipids: I. The charge distribution of model headgroups of phospholipids obtained by a CNDO-APSG procedure
✍ Gustav Peinel 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 206 KB

A modified CNDO-APSG procedure to obtain the charge distributions of the headgroups of phosphatidylserine, -ethanolamine and -choline as monomers and as constituents of hexagonal lattice is presented. The calculated charge distributions are typically zwitter-ionic. There is only a small difference b

Quantum vs. classical models of the nitr
Quantum vs. classical models of the nitro group for proton chemical shift calculations and conformational analysis
✍ Mehdi Mobli; Raymond J. Abraham 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 245 KB

## Abstract A model based on classical concepts is derived to describe the effect of the nitro group on proton chemical shifts. The calculated chemical shifts are then compared to __ab initio__ (GIAO) calculated chemical shifts. The accuracy of the two models is assessed using proton chemical shift