ChemInform Abstract: Evaluation of Small Gaussian Basis Sets and Analysis of Substituent Effects in Monosubstituted Benzenes and Phenols.

1986 ◽  
Vol 17 (5) ◽  
Author(s):  
E. L. MEHLER ◽  
J. GERHARDS
Keyword(s):  
Substituent Effects ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Monosubstituted Benzenes

Nuclear Magnetic Resonance Chemical Shifts of some Monosubstituted Isothiazoles

1975 ◽  
Vol 53 (4) ◽  
pp. 596-603 ◽  
Author(s):  
Roderick E. Wasylishen ◽  
Thomas R. Clem ◽  
Edwin D. Becker
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Charge Densities ◽  
Monosubstituted Benzenes ◽  
Proton Chemical Shifts ◽  
Nuclear Magnetic

Carbon-13 and proton chemical shifts have been measured for several monosubstituted isothiazoles. Substituent effects upon these chemical shifts are compared with those observed for monosubstituted benzenes, pyridines, and thiophenes. In general the observed substituent effects in the isothiazoles and thiophenes closely parallel one another. Correlations between the observed carbon-13 Chemical shifts and CNDO/2 calculated charge densities are examined.

Kinetically balanced geometric Gaussian basis sets for relativistic atoms

1990 ◽  
Vol 93 (3) ◽  
pp. 1829-1833 ◽  
Author(s):  
A. K. Mohanty ◽  
E. Clementi
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets
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