Automated analysis and simulation of 19F-NMR-spectra

191

P-87 AUTOMATED

ANALYSIS AND SIMULATION

OF ‘9F-NMR-SPECTRA

Gerhard Htigele, Winfried Boenigk and Michael Engelhardt Institut fiir Anorganische Chemie und Strukturchemie UniversitHtsstrasse 1, D-4000 Diisseldorf 1 (F.R.G.)

Modern

preparative

liquid or solution A complete

chemistry

states

and studies

require

was designed,

which will be helpful

lysis and direct simulation using organ0

fluorine

compounds

A. Burg,

and R.L. Soulen,

and applications

in practical

or model

from the following

1. Aromatic

systems:

systems which

fluorinated

2. Olefinic System:

CF2=C(CF3)2

3. Cycloaliphatic

cis/trans

4. Cycloolefinic 5. Phosphorus

The method

in isotropic

Copies

N(PF2)3.

analysis

phases

Simulations

will handle

are designed

are available

principles

for automated

in the open literature,

from the research

ana-

from

groups of

acknoeledged.

tools are demonstrated

Basic with

lgF

C1,,F8

1,2-C4F6X2

(X = Br, Cl)

(NPF2)3

requires

a digitized

experimental

frequencies

using our programs are performed

llB

SPECPREP,

DAVSYMl,

with DSYMPLOT

constants DAVSYMP,

and CYMPLOT. I greater

or

95MO and others may be tackled as well. ,

in Fortran

on request

band shape

and coupling

single spins or groups of spins with

l/2, so hetero nuclei

The programs

NMR data.

compounds:

to find the resonance

or nematic

and DAVCYMP.

The programs equal

output)

chemistry

in

'gF8

derivatives:

of automated

(spectrometer

DAVCYMl

system:

of explicite

is gratefully

1,3,5-C6H3F3,

systems:

structures

This new system was tested

of our analytical

NMR spectra

Diisseldorf,

based on group theoretical

with data given

studies

principles

amounts

ofHR-NMR-spectra,

our own preparative D. Naumann

of molecular

increasing

set of novel NMR programs

I der UniversitIt

IV-to run-on all IBM like computers.

from the authors.