An ab initio study of the relation between NMR chemical shifts and solid-state structures: hexabenzocoronene derivatives

2000 ◽  
Vol 2 (10) ◽  
pp. 2153-2159 ◽  
Author(s):  
Christian Ochsenfeld
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Ab Initio Study ◽  
Nmr Chemical Shifts ◽  
Solid State Structures

29Si NMR Chemical Shifts of Silicate Species:  Ab Initio Study of Environment and Structure Effects

1996 ◽  
Vol 118 (51) ◽  
pp. 13015-13020 ◽  
Author(s):  
Viktor Moravetski ◽  
Jörg-R. Hill ◽  
Uwe Eichler ◽  
Anthony K. Cheetham ◽  
Joachim Sauer
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
29Si Nmr ◽  
Ab Initio Study ◽  
Nmr Chemical Shifts

scholarly journals COMPUTATIONAL INVESTIGATION ON THE STRUCTURE AND NMR CHEMICAL SHIFTS OF ENDO-CONE [CS2(p-METHYLCALIX[4]ARENE)] COMPLEX

2010 ◽  
Vol 9 (2) ◽  
pp. 289-291
Author(s):  
Hanggara Sudrajat ◽  
Muhammad S. Saefullah ◽  
Danis Sriwijaya ◽  
Mirta A. Putri ◽  
Ria Armunanto
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Computational Investigation ◽  
Nmr Chemical Shifts ◽  
Nmr Data ◽  
Arene Complex ◽  
Semi Empirical ◽  
Chemical Shift Calculations ◽  
Good Agreement

The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio NMR chemical shift calculations for a calix[4]arene inclusion complex with solid-state 13C NMR chemical shifts based on the 1:1 complex of p-methylcalix[4]arenes with carbon disulfide in endo-cone complexation mode has been reported. The results showed that ab initio (RHF/6-311G++(d,p)) NMR calculations of the host-guest [CS2(p-methylcalix[4]arene)] complex are in good agreement with experimental solid-state NMR data.    Keywords: computational investigation, structure, NMR chemical shifts, [CS2(p-methylcalix[4]arene)].

Conformational Effects on 13C-NMR Chemical Shifts of an Amorphous Polymer: An ab Initio Study by the IGLO Method

1994 ◽  
Vol 27 (6) ◽  
pp. 1500-1504 ◽  
Author(s):  
R. Born ◽  
H. W. Spiess ◽  
W. Kutzelnigg ◽  
U. Fleischer ◽  
M. Schindler
Keyword(s):  
Ab Initio ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Amorphous Polymer ◽  
Ab Initio Study ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Conformational Effects

Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio Study

1994 ◽  
Vol 116 (13) ◽  
pp. 6005-6006 ◽  
Author(s):  
Michael Buehl ◽  
Walter Thiel ◽  
Haijun Jiao ◽  
Paul v. R. Schleyer ◽  
Martin Saunders ◽  
...  
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
Ab Initio Study ◽  
Endohedral Fullerene ◽  
Nmr Chemical Shifts ◽  
Lithium Nmr
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