Dependence of geminal1H−1H and31P−1H spin-spin coupling constants on the specific intramolecular C−H...X interaction |
| |
| Authors: | A V Afonin D E Perez M C Ruiz de Azua R H Contreras P Lazzeretti |
| |
| Institution: | (1) Irkutsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 ul. Favorskogo, 664033 Irkutsk, Russian Federation;(2) Department of Chemistry and Physics, National University of Rio Cuarto, 5800 Rio Cuarto, Argentina;(3) Department of Physics, Faculty of Exact and Natural Sciences, University of Buenos Aires, 1428 Buenos Aires, Argentina;(4) Department of Chemistry, University of Modena, Modena, Italy |
| |
| Abstract: | Participation of the proton in a specific intramolecular C−H...X (X=N, 0) interaction leads to an increase in its geminal1H−1H and1H−31P spin-spin coupling constants (SSCC). According toab 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.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 306–309, February, 1997. |
| |
| Keywords: | specific intramolecular C− H X interactions geminal1H− 1H and1H− 31P spin-spin coupling constants ab inttio calculations diamagnetic spin-orbital interaction |
| 本文献已被 SpringerLink 等数据库收录！ |
|
