Solvation of coumarin6 studied by vibrational spectroscopy and density functional theory
详细信息 查看全文
- 作者：Randhir Singha ; rsingh@gndec.ac.in" class="auth_mail" title="E-mail the corresponding author ; Vasant Satheb ; Amit Sharmac ; Sarvpreet Kaurd ; G.S.S. Sainie
- 关键词：Density functional theory (DFT) ; IR spectra ; Raman spectra ; Solvation ; Coumarin dyes
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：1106
- 期：Complete
- 页码：170-180
- 全文大小：1542 K
文摘
- •
Optimized structures of coumarin6 have been obtained in gas phase and in various solvents using DFT calculations.
- •
Interaction of solvent molecules with coumarin6 in gas phase have been studied using DFT calculations.
- •
Donor acceptor and HOMO-LUMO analysis of the dye is carried out for different solvents.
- •
Solvent molecules are observed to interact with C–H bonds and O, S and N atoms of dye.
- •
Due to hydrogen bonding and dipole–dipole interaction, frequency of certain bands is shifted in solvents.