INDO PERTURBATION-THEORY OF MAGNETIC SHIELDING CONSTANTS - C-13 CHEMICAL-SHIFTS

被引:87
作者
ELLIS, PD
MCIVER, JW
MACIEL, GE
机构
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D O I
10.1021/ja00767a002
中图分类号
O6 [化学];
学科分类号
0703 ;
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页码:4069 / &
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共 47 条
[1]   AVERAGE-EXCITATION-ENERGY APPROXIMATION IN CALCULATION OF CARBON-13 CHEMICAL SHIFTS OF NITROGEN HETEROCYCLICS [J].
ADAM, W ;
GRIMISON, A ;
RODRIGUEZ, G .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (02) :645-+
[2]   UNCOUPLED HARTREE-FOCK CALCULATIONS OF RING-CURRENT CONTRIBUTION TO MAGNETIC SUSCEPTIBILITIES OF CONJUGATED MOLECULES [J].
AMOS, AT ;
ROBERTS, HGF .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (06) :2375-&
[3]   CALCULATION OF CHEMICAL SHIFTS IN CONJUGATED MOLECULES .1. A CURRENT DENSITY APPROACH [J].
AMOS, AT ;
ROBERTS, HGF .
MOLECULAR PHYSICS, 1971, 20 (06) :1073-&
[4]  
AMOS AT, 1971, MOL PHYS, V20, P1081
[5]  
AMOS AT, 1971, MOLECULAR PHYSICS, V20, P1089
[6]   MAGNETIC PROPERTIES OF POLYATOMIC MOLECULES .2. PROTON MAGNETIC SHIELDING CONSTANTS IN H2O, NH3, CH4, AND CH3F [J].
ARRIGHINI, GP ;
MAESTRO, M ;
MOCCIA, R .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6411-+
[7]  
BACON ME, TO BE PUBLISHED
[8]   Indo molecular orbital calculation of anisotropic hyperfine coupling constants [J].
Beveridge, David L. ;
McIver, James W., Jr. .
CHEMICAL PHYSICS LETTERS, 1969, 4 (03) :126-128
[9]   INDO MOLECULAR ORBITAL STUDY OF HYPERFINE TENSORS - THEORY, METHODOLOGY, AND APPLICATIONS TO CH, CH3, AND RADICALOID DERIVATIVES OF MALONIC ACID [J].
BEVERIDGE, DL ;
MCIVER, JW .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (11) :4681-+
[10]   VALENCE-SHELL CALCULATIONS ON POLYATOMIC MOLECULES .I. CNDO SCF CALCULATIONS ON NITROGEN AND OXYGEN HETEROCYCLICS [J].
BLOOR, JE ;
BREEN, DL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (26) :6835-&