INCLUSION OF HYDROGEN-P ORBITALS IN THE SEMI-EMPIRICAL CALCULATION OF NMR PARAMETERS .1. INFLUENCE ON THE FPT INDO SPIN-SPIN COUPLING-CONSTANTS

被引：9

作者：

FACELLI, JC

CONTRERAS, RH

机构：

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1980年 / 18卷 / 05期

关键词：

D O I：

10.1002/qua.560180506

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

页码：1175 / 1185

页数：11

共 35 条

[11] HIGH-RESOLUTION C-13 NMR-SPECTRA AND LONG-RANGE C-13-H-1 SPIN COUPLING-CONSTANTS IN PYRIDINE AND 2-BROMOPYRIDINE [J].

HANSEN, M ;

JAKOBSEN, HJ .

JOURNAL OF MAGNETIC RESONANCE, 1973, 10 (01) :74-84

[12]

HOBGOOD RT, 1964, J MOL SPECTROSC, V17, P76

[13] PROTON MAGNETIC RESONANCE SPECTRUM OF HDO [J].

HOLMES, JR ;

DRINKARD, WC ;

KIVELSON, D .

JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (01) :150-&

[14]

IHRIG AM, 1972, J AM CHEM SOC, V94, P35

[15] CALCULATION OF NMR COUPLING CONSTANTS WITH SCF LCGO MO WAVEFUNCTIONS [J].

KOWALEWS.J ;

VESTIN, R ;

ROOS, B .

CHEMICAL PHYSICS LETTERS, 1971, 12 (01) :25-&

[16]

KOWALEWSKI J, 1977, PROGR NMR SPECTROSCO, V11

[17] N-15 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY .13. PYRIDINE-N-15 [J].

LICHTER, RL ;

ROBERTS, JD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (20) :5218-&

[18] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY OF NUCLEAR SPIN COUPLING .3. GEMINAL PROTON-PROTON COUPLING CONSTANTS [J].

MACIEL, GE ;

MCIVER, JW ;

OSTLUND, NS ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (14) :4151-&

[19] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY OF NUCLEAR SPIN COUPLING .1. DIRECTLY BONDED CARBON-HYDROGEN COUPLING CONSTANTS [J].

MACIEL, GE ;

MCIVER, JW ;

OSTLUND, NS ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (01) :1-&

[20] NEGATIVE NUCLEAR SPIN-SPIN COUPLING CONSTANTS FOR AROMATIC PROTONS [J].

MCCONNELL, HM .

JOURNAL OF CHEMICAL PHYSICS, 1959, 30 (01) :126-128

← 1 2 3 4 →