CALCULATION OF NMR SPIN SPIN COUPLING-CONSTANTS USING THE EXTENDED HUCKEL MOLECULAR-ORBITAL METHOD

被引:13
作者
DELEEUW, FAAM [1 ]
HAASNOOT, CAG [1 ]
ALTONA, C [1 ]
机构
[1] LEIDEN STATE UNIV,GORLAEUS LABS,2300 RA LEIDEN,NETHERLANDS
关键词
D O I
10.1021/ja00320a015
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:2299 / 2306
页数:8
相关论文
共 78 条
[1]   ROTATIONAL ISOMERISM .7. EFFECT OF SUBSTITUENT ON VICINAL COUPLING CONSTANTS IN XCH2.CH2Y FRAGMENTS [J].
ABRAHAM, RJ ;
GATTI, G .
JOURNAL OF THE CHEMICAL SOCIETY B-PHYSICAL ORGANIC, 1969, (08) :961-&
[2]   PREDICTION OF ANTI AND GAUCHE VICINAL PROTON-PROTON COUPLING-CONSTANTS IN CARBOHYDRATES - A SIMPLE ADDITIVITY RULE FOR PYRANOSE RINGS [J].
ALTONA, C ;
HAASNOOT, CAG .
ORGANIC MAGNETIC RESONANCE, 1980, 13 (06) :417-429
[3]   CALCULATION OF NMR SPIN-SPIN COUPLING-CONSTANTS USING STANDARD LCAO-SCF-MO METHODS [J].
ANDRE, JM ;
NAGY, JB ;
DEROUANE, EG ;
FRIPIAT, JG ;
VERCAUTEREN, DP .
JOURNAL OF MAGNETIC RESONANCE, 1977, 26 (02) :317-332
[5]  
[Anonymous], 1976, ADV PHYS ORG CHEM
[6]   CALCULATION OF N.M.R SPIN-SPIN COUPLING CONSTANTS IN ETHYLENE [J].
ARMOUR, EAG ;
STONE, AJ .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1967, 302 (1468) :25-&
[7]  
BANWELL CN, 1962, DISCUSS FARADAY SOC, V34, P115
[8]   APPROXIMATE CALCULATION OF SPIN-DIPOLAR AND ORBITAL CONTRIBUTIONS TO NUCLEAR SPIN COUPLING CONSTANTS JCC WITH EXACT LACAO-SCF MO FUNCTIONS [J].
BARBIER, C ;
FAUCHER, H ;
BERTHIER, G .
THEORETICA CHIMICA ACTA, 1971, 21 (01) :105-&
[9]   SEMIEMPIRICAL MO CALCULATIONS OF NUCLEAR SPIN COUPLING-CONSTANTS [J].
BARBIERI, G ;
BENASSI, R ;
LAZZERETTI, P ;
TADDEI, F .
ORGANIC MAGNETIC RESONANCE, 1975, 7 (11) :563-568
[10]   VALENCE ORBITAL IONIZATION POTENTIALS FROM ATOMIC SPECTRAL DATA [J].
BASCH, H ;
VISTE, A ;
GRAY, HB .
THEORETICA CHIMICA ACTA, 1965, 3 (05) :458-&