Molecular orbital theory of carbon NMR chemical shifts

被引：29

作者：

Ditchfield, R. ^{[1
]}

Miller, D. P. ^{[1
]}

Pople, J. A. ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 6卷 / 06期

关键词：

D O I：

10.1016/0009-2614(70)85229-0

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：

Carbon NMR chemical shifts are calculated for a group of polyatomic molecules using ab initio molecular orbital theory with a basis of contracted gaussian functions. The results are overall in good agreement with experimental values.

引用

页码：573 / 575

页数：3

共 7 条

[1] DITCHFIELD R, J CHEM PHYS IN PRESS
[2] CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTRA OF OLEFINS AND OTHER HYDROCARBONS
FRIEDEL, RA
RETCOFSKY, HL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1963, 85 (09) : 1300 - &
[3] CARBON-13 CHEMICAL SHIFTS OF VINYL CARBONS
MACIEL, GE
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1965, 69 (06) : 1947 - &
[4] SELF-CONSISTENT PERTURBATION THEORY .I. FINITEPERTURBATION METHODS
POPLE, JA
MCIVER, JW
OSTLUND, NS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (07) : 2960 - +
[5] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .1. SUBSTITUENT EFFECTS AND DIPOLE MOMENTS
POPLE, JA
GORDON, M
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) : 4253 - &
[6] REPORT ON ATOMIC WEIGHTS FOR 1954-55
WICHERS, E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1956, 78 (14) : 3235 - 3240
[7] [No title captured]

← 1 →