INDO CALCULATIONS OF PROTON CHEMICAL-SHIFTS

被引：5

作者：

DOBOSH, PA ^{[1
]}

ELLIS, PD ^{[1
]}

CHOU, YC ^{[1
]}

机构：

[1] UNIV S CAROLINA,DEPT CHEM,COLUMBIA,SC 29201

来源：

JOURNAL OF MAGNETIC RESONANCE | 1979年 / 36卷 / 03期

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

D O I：

10.1016/0022-2364(79)90121-5

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

[No abstract available]

引用

页码：439 / 442

页数：4

共 7 条

[1]

DITCHFIELD R, 1974, TOPICS CARBON 13 NMR, V1, P1

[2] INDO PERTURBATION-THEORY OF MAGNETIC SHIELDING CONSTANTS - C-13 CHEMICAL-SHIFTS [J].

ELLIS, PD ;

MCIVER, JW ;

MACIEL, GE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (12) :4069-&

[3] SEMI-EMPIRICAL THEORY OF MAGNETIC-RESONANCE PARAMETERS .1. THEORY OF CHEMICAL SHIELDING CONSTANTS, USING GAUGE-INVARIANT ATOMIC ORBITALS, PARAMETERIZATION, AND C-13 CHEMICAL-SHIFTS [J].

GARBER, AR ;

ELLIS, PD ;

SEIDMAN, K ;

SCHADE, K .

JOURNAL OF MAGNETIC RESONANCE, 1979, 34 (01) :1-30

[4] GAUSSIAN-TRANSFORM METHOD FOR MOLECULAR INTEGRALS .2. EVALUATION OF MOLECULAR PROPERTIES [J].

KERN, CW ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (02) :415-&

[5] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .5. INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

BEVERIDGE, DL ;

DOBOSH, PA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) :2026-+

[6] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS [J].

POPLE, JA ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) :3289-&

[7] RAPIDLY CONVERGENT ITERATIVE METHOD FOR SOLUTION OF GENERALIZED NONLINEAR LEAST-SQUARES PROBLEM [J].

POWELL, DR ;

MACDONALD, JR .

COMPUTER JOURNAL, 1972, 15 (02) :148-+

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