LOCALIZED ORBITAL LOCAL ORIGIN METHOD FOR CALCULATION AND ANALYSIS OF NMR SHIELDINGS - APPLICATIONS TO C-13 SHIELDING TENSORS

被引:434
作者
HANSEN, AE [1 ]
BOUMAN, TD [1 ]
机构
[1] SO ILLINOIS UNIV, DEPT CHEM, EDWARDSVILLE, IL 62026 USA
关键词
D O I
10.1063/1.448625
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:5035 / 5047
页数:13
相关论文
共 68 条
[1]   THEORETICAL DETERMINATION OF PRINCIPAL AXES OF C-13 CHEMICAL SHIELDING TENSORS AND THEIR RELATIONSHIP TO ANISOTROPIES IN SOME ORGANIC COMPOUNDS [J].
ANDO, I ;
NISHIOKA, A ;
KONDO, M .
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1975, 48 (07) :1987-1992
[2]  
Appleman B. R., 1974, ADV MAG RESONANCE, V7, P231, DOI DOI 10.1016/B978-0-12-025507-8.50010-3
[3]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[4]   OPTICAL-ACTIVITY OF SATURATED KETONES - ABINITIO LOCALIZED ORBITAL ANALYSIS OF A MODEL KETONE IN THE RANDOM-PHASE APPROXIMATION [J].
BOUMAN, TD ;
VOIGT, B ;
VOIGT, B ;
HANSEN, AE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (03) :550-558
[5]  
BOUMAN TD, 1983, QCPE459 QUANT CHEM P
[6]   ASYMMETRY IN NUCLEAR MAGNETIC SHIELDING TENSOR [J].
BUCKINGHAM, AD ;
MALM, SM .
MOLECULAR PHYSICS, 1971, 22 (06) :1127-+
[7]   TIME-DEPENDENT COUPLED HARTREE-FOCK APPROXIMATION [J].
DALGARNO, A ;
VICTOR, GA .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1966, 291 (1425) :291-&
[8]  
DITCHFIELD R, 1972, MTP INT REV SCI PH 1, V2
[9]  
DUNNING TH, 1977, METHODS ELECTRONIC S
[10]   CANONICAL CONFIGURATIONAL INTERACTION PROCEDURE [J].
FOSTER, JM ;
BOYS, SF .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :300-302