Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers

被引：15

作者：

Noto, R

Leone, M

La Manna, G

Bruge, F

Fornili, SL

机构：

[1] CNR, IAIF, I-90123 Palermo, Italy

[2] Univ Palermo, GNSM, INFM, I-90123 Palermo, Italy

[3] Univ Palermo, Dept Phys, I-90123 Palermo, Italy

[4] Univ Palermo, Dept Phys Chem, I-90123 Palermo, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1998年 / 422卷

关键词：

FTIR spectroscopy; vibrational mode analysis; geometry optimization;

D O I：

10.1016/S0166-1280(97)00068-7

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：

Molecular orbital calculations at HF and MP2 levels have been performed using the 6-31G** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m-and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. (C) 1998 Elsevier Science B.V.

引用

页码：35 / 48

页数：14

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