Dependence of geminal H-1-H-1 and P-31-H-1 spin-spin coupling constants on the specific intramolecular C-H...X interaction

被引：5

作者：

Afonin, AV

Perez, DE

deAzua, MCR

Contreras, RH

Lazzeretti, P

机构：

[1] UNIV NACL RIO CUARTO,DEPT CHEM & PHYS,RA-5800 RIO CUARTO,ARGENTINA

[2] UNIV BUENOS AIRES,FAC EXACT & NAT SCI,DEPT PHYS,RA-1428 BUENOS AIRES,DF,ARGENTINA

[3] UNIV MODENA,DEPT CHEM,I-41100 MODENA,ITALY

来源：

RUSSIAN CHEMICAL BULLETIN | 1997年 / 46卷 / 02期

关键词：

specific intramolecular C-H...X interactions; geminal H-1-H-1 and P-31-H-1 spin-spin coupling constants; ab initio calculations; diamagnetic spin-orbital interaction;

D O I：

10.1007/BF02494365

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Participation of the proton in a specific intramolecular C-H...X (X = N, O) interaction leads to an increase in its geminal H-1-H-1 and H-1-P-31 spin-spin coupling constants (SSCC). According to ob initio calculations carried out in the 6-31G** basis set, the observed effect is mainly due to the change in the diamagnetic spin-orbital contribution to SSCC.

引用

页码：292 / 296

页数：5

共 17 条

[1] AFONIN AV, 1990, KHIM GETEROTSIKL+, P1346
[2] Analysis of effect of specific C-H...X interaction on the direct C-13-H-1 spin-spin coupling constants based on ab initio quantum-chemical calculations
Afonin, AV
Vizioli, C
deAzua, MR
[J]. RUSSIAN CHEMICAL BULLETIN, 1996, 45 (06) : 1292 - 1295
[3] AFONIN AV, 1989, KHIM GETEROTSIKL+, P1662
[4] N-15 AND O-17 NMR-SPECTRA OF VINYL ETHERS OF PYRIDINE AND QUINOLINE
AFONIN, AV
VORONOV, VK
ENIKEEVA, EI
ANDRAYANKOV, MA
[J]. BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1987, 36 (04): : 697 - 700
[5] STUDY OF C-H ... N-SPECIFIC INTRAMOLECULAR INTERACTIONS IN HETEROARYL VINYL ETHERS, BY MEANS OF REGRESSION AND CLUSTER-ANALYSIS OF PARAMETERS OF H-1 AND C-13 NMR PARAMETERS
AFONIN, AV
[J]. BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1991, 40 (06): : 1185 - 1192
[6] AFONIN AV, 1991, ZH ORG KHIM+, V27, P17
[7] SPECTROSCOPIC EFFECTS AND INTRAMOLECULAR INTERACTIONS IN THE H-1 AND C-13 NMR-SPECTRA OF 5-MEMBERED N-VINYLLACTAMS
AFONIN, AV
TRZHTSINSKAYA, BV
ABRAMOVA, ND
APAKINA, EV
VASHCHENKO, AV
[J]. BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1990, 39 (09): : 1801 - 1807
[8] BYSTROV VG, 1972, USP KHIM+, V41, P512
[9] Contreras R. H., 1993, ANNU REP NMR SPECTRO, V27, P255
[10] CALCULATION OF THE DIAMAGNETIC SPIN-ORBIT CONTRIBUTION TO THE NUCLEAR-SPIN SPIN COUPLING TENSORS IN THE WATER MOLECULE
GALASSO, V
LAZZERETTI, P
ROSSI, E
ZANASI, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03) : 1554 - 1556

← 1 2 →