VIBRATIONAL-SPECTRUM OF PYRAZINECARBALDEHYDE

被引：2

作者：

BOTELLA, V ^{[1
]}

HERNANDEZLAGUNA, A ^{[1
]}

SMEYERS, YG ^{[1
]}

MARTINDELGADO, MJ ^{[1
]}

MACEDO, MJ ^{[1
]}

SUERO, MI ^{[1
]}

机构：

[1] UNIV EXTREMADURA,DEPT FIS,E-06071 BADAJOZ,SPAIN

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1993年 / 89卷 / 01期

关键词：

D O I：

10.1039/ft9938900043

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：

Pyrazinecarbaldehyde has been synthesized and its infrared spectrum recorded. This spectrum has been assigned on the basis of C(S) symmetry. Ab initio calculations in 6-31G split-valence basis set have been performed and the infrared spectrum has been calculated at the theoretical equilibrium geometry of the trans conformer. A scaling quantum-mechanical procedure has been done to ascertain the experimental assignments. As a result, scaled-wave numbers and assignments agree fairly well with the experimental ones. Scaling factors are shown for use in other pyrazine derivatives.

引用

页码：43 / 48

页数：6

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