✦ LIBER ✦

Calculation of 1H chemical shifts of [n]annuleno[m]annulenes and [n]annulenyl[m]annulenes

✍ Scribed by H. Vogler

Publisher: John Wiley and Sons
Year: 1979
Tongue: English
Weight: 589 KB
Volume: 12
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1270120512

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The ring current and local anisotropic contributions to the ^1^H chemical shifts of [n]annuleno[m]annulenes and [n]annulenyl[m]annulenes with n, m = 12, 14, 18 and n, m = 13, 15 are calculated. The agreement between experimental and calculated shifts for the few known compounds is very good so that the predictions for the as yet unknown compounds are reliable. The effect of an annulene ring on the shifts of the protons at the other ring in these bicyclic compounds is discussed for several types of fusion of the two constituent annulenes.

📜 SIMILAR VOLUMES

Calculation of 1H chemical shifts of con

Calculation of 1H chemical shifts of conjugated alternant hydrocarbons with (4m) rings

✍ H. Vogler 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 465 KB

The 'H chemical shifts of the polycyclic alternant hydrocarbons bicyclo[6.2.0]decapenteene, cycloocta[deflbiphenylene, dicycloocta[l,2,3,4&j: 1',2',3',4'-jkl]biphenylene and cycloocta[1,2,3,4deflbenzo[3,4]cyclobuta[6,7]biphenylene, which c o n e an &membered ring, are calculated by means of a semi-e

1H-N.m.r. and 13C-n.m.r. spectroscopy of

1H-N.m.r. and 13C-n.m.r. spectroscopy of methyl ethers of d-galactopyranose

✍ Daphne C. Vogt; Alistair M. Stephen; Graham E. Jackson 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 392 KB

The observed and calculated 1H and 13C c

The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides

✍ Radek Pohl; Martin Dračínský; Lenka Slavětínská; Miloš Buděšínský 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 347 KB

## Abstract A series of model tertiary amines were oxidized __in situ__ in an NMR tube to amine __N__‐oxides and their ^1^H and ^13^C NMR spectra were recorded. Next, the chemical shifts induced by oxidation (Δδ) were calculated using different GIAO methods investigating the influence of the method

Conformational analysis of N,N-diisoprop

Conformational analysis of N,N-diisopropylamides by combined use of n.m.r. lanthanide-induced shifts and conformational energy calculations

✍ Laurine L. Graham; Garret Vanderkooi; Joseph A. Getz 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 1008 KB

A new method of conformational analysis has been developed, in which energy minimization calculations are combined with lanthanide-induced shift data. First, exhaustive energy calculations are carried out on the free molecules in order to determine the conformations of lowest energy. Then, the coord

Ab initio calculations on the clustering

Ab initio calculations on the clustering energies and stable structures of H(M)+ + M → H(M)2+ (M = CO and N2)

✍ Shigeru Ikuta 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 292 KB

The clustcrmg energcs of the reactlons, H(M)'+ 11 -H(U): (Xl = CO and Nz), were cnlculntcd by nb lnltlo smgle configuration LCAO SCF MO and SCEP methods The calculated energws axe III good agreement wtth the experImental enthalpies

The effect of O-methylation on chemical

The effect of O-methylation on chemical shifts in the 1H- and 13C-n.m.r. spectra of cyclic polyols

✍ Stephen J. Angyal; Léon Odier 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 361 KB

The 'H-and "C-n.m.r. spectra of seven in&lo1 methyl ethers were recorded and assigned. They were classified into five types, and the effect of 0methyl&ion on the chemical shifts of each type is discussed. NOTE ADDED IN PROOF Type F, not encountered in our work, occurs in 1,6-anhydro-3-O-methyl-& D