A SIMPLEX OPTIMIZED INDO CALCULATION OF C-13 CHEMICAL-SHIFTS IN HYDROCARBONS

被引：9

作者：

CHESNUT, DB

WHITEHURST, FW

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1980年 / 1卷 / 01期

关键词：

D O I：

10.1002/jcc.540010105

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：36 / 45

页数：10

相关论文

共 30 条

[1] Appleman B. R., 1974, ADV MAG RESONANCE, V7, P231, DOI DOI 10.1016/B978-0-12-025507-8.50010-3
[2] MAGNETIC SHIELDING AND SHIELDING ANISOTROPIES BY SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY .1. INCLUSION OF 2-CENTER INTEGRALS OF TYPE (-PHI-B-THETA-A-PHI-B)
BARFIELD, M
GRANT, DM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (07) : 3322 - 3329
[3] DEMING SN, 1973, ANAL CHEM, V45, pA278
[4] REVIEW OF SIMPLEX OPTIMIZATION IN ANALYTICAL-CHEMISTRY
DEMING, SN
PARKER, LR
[J]. CRC CRITICAL REVIEWS IN ANALYTICAL CHEMISTRY, 1978, 7 (03): : 187 - 202
[5] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .11. MOLECULAR ORBITAL THEORY OF NMR CHEMICAL SHIFTS
DITCHFIELD, R
MILLER, DP
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (10) : 4186 - +
[6] SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS
DITCHFIELD, R
[J]. MOLECULAR PHYSICS, 1974, 27 (04) : 789 - 807
[7] SEMIEMPIRICAL CALCULATIONS OF CHEMICAL-SHIFTS OF NUCLEI OTHER THAN PROTONS
EBRAHEEM, KAK
WEBB, GA
[J]. PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 1977, 11 : 149 - 181
[8] CALCULATION OF SOME C-13 NUCLEAR SCREENING CONSTANTS
EBRAHEEM, KAK
WEBB, GA
[J]. ORGANIC MAGNETIC RESONANCE, 1977, 9 (05): : 241 - 247
[9] INDO PERTURBATION-THEORY OF MAGNETIC SHIELDING CONSTANTS - C-13 CHEMICAL-SHIFTS
ELLIS, PD
MCIVER, JW
MACIEL, GE
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (12) : 4069 - &
[10] GAUGE INVARIANCE, CURRENT CONSERVATION, AND GIAOS
EPSTEIN, ST
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (04) : 1592 - 1595