4,4′-methylene diphenyl diisocyanate - Conformational space, normal vibrations and infrared spectra
详细信息 查看全文
- 作者：Frank Fuga ; f.fug@mx.uni-saarland.de" class="auth_mail" title="E-mail the corresponding author ; Kevin Roheb ; Jorge Vargasb ; c ; Christophe Niesa ; Michael Springborgb ; d ; Wulff Possarta
- 关键词：4 ; 4&prime ; -methylene diphenyl diisocyanate (4 ; 4&prime ; -MDI) ; DFT calculations ; Infrared spectroscopy
- 刊名：Polymer
- 出版年：2016
- 出版时间：2 September 2016
- 年：2016
- 卷：99
- 期：Complete
- 页码：671-683
- 全文大小：3435 K
文摘
- m" id="list_ulist0010">
- •
4,4′-MDI conformations identified by quantum-mechanical simulation.
- •
First time detailed vibrational analysis and IR band assignment for all conformers.
- •
All IR measured bands comprise several normal vibrations.
- •
Superposed conformer spectrum points to molecular interactions in liquid and gas.