𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An extension of multiparameteric Karplus equation

✍ Scribed by Keisuke Imai; Eiji Ōsawa

Book ID
104233145
Publisher
Elsevier Science
Year
1989
Tongue
French
Weight
293 KB
Volume
30
Category
Article
ISSN
0040-4039

No coin nor oath required. For personal study only.

✦ Synopsis

Karplus equation was expanded to contain twelve terms including Mullay's group electronegativity for a-and o-substituents, H-C-C valence angles, C-C bond length, through-space interaction from the closest non-bonded group, and corrections for non-additivity of substituent effect. Karplus equation lB2 has been repeatedly modified, notably by Pachler,6 Altona,d and Gandours, but the accuracies of the improved equations remained, in our opinion, at the level of 0.7 to 0.8 Hz in terms of standard deviation of errors (Vide infra ). While these equations have been quite useful,6 the high precision (0.1 Hz) in

📜 SIMILAR VOLUMES

An empirical extension of the karplus eq
An empirical extension of the karplus equation
✍ Keisuke Imai; Eiji Ōsawa 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 807 KB

## Abstract The Karplus equation is expanded to contain 11 mutually independent structural terms and 22 adjustable parameters. These terms are selected on an empirical basis and combined linearly (Eqn 4). The new equation reproduces 198 NMR vicinal ^1^H‐^1^H coupling constants determined in less po

Critical evaluation of an empirically mo
Critical evaluation of an empirically modified Karplus equation
✍ Eiji Ōsawa; Tatsuro Ouchi; Nobuhisa Saito; Masaru Yamato; Oh Seuk Lee; Mi-Kyo Se 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 445 KB

## Abstract A recently reported modified Karplus equation often produces large errors exceeding 1 Hz in the calculated vicinal H/H coupling constants [^3^J(H, H)], in spite of the high claimed accuracy of 0.33 Hz in the standard deviation. Critical examination of the equation against a large body o