HeI photoelectron spectra and X-ray crystal structure of 2,2-difluoro-4-methyl-5,6-[2H-benzopyrano(3,4-e)-2-one]-1,3,2-dioxaborine

被引：12

作者：

Traven, VF ^{[1
]}

Manaev, AV ^{[1
]}

Chibisova, TA ^{[1
]}

机构：

[1] Mendeleev Univ Chem Technol Russia, Dept Organ Chem, Moscow 125047, Russia

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 2005年 / 149卷 / 1-3期

关键词：

3-acetyl-4-hydroxycoumarin; 2,2-difluoro-4-methyl-5,6-[2H-benzopyrano(3,4-e)-2-one]-1,3,2-dioxaborine; tautomerism; photoelectronspectroscopy; X-ray crystal analysis; electron structure;

D O I：

10.1016/j.elspec.2005.06.001

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The HeI photoelectron spectra of 2,2-difluoro-4-methyl-5,6-[2H-benzopyrano(3,4-e)-2-one]-1,3,2-dioxaborine have been measured and compared with PES of 3-acetyl-4-hydroxycoumarin. The ionization bands in the spectra have been assigned on the basis of AMI semi-empirical quantum chemical calculations. X-ray analysis of the boron chelate crystals has also been undertaken. Effective pi-electron delocalization in the 1,3,2-dioxaborine ring of 2,2-difluoro-4-methyl-5,6-[2H-benzopyrano(3,4-e)-2-one]-1,3,2-dioxaborine both in gas phase and in solid state has been suggested. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：6 / 10

页数：5