Spectroscopic investigation of some building blocks of organic conductors: A comparative study

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• 作者：V. Mukherjee ; ^{vishwajeet10@gmail.com} ; T. Yadav
• 关键词：Organic conductors ; HF ; DFT ; NCA ; IR ; Raman spectra
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：176
• 期：Complete
• 页码：18-29
• 全文大小：1246 K
• 卷排序：176

文摘

The molecular simulation was performed to optimize molecular structures of DMTSF, DMTTF, TMTSF and TMTTF. IR and Raman spectra of these molecules at optimum state were also computed. Raman spectra at different temperatures and at different exciting frequencies were also computed. NBO analysis was performed to study second order interaction and HOMO-LUMO energies and their gap. The orbital energy and occupation with complete NBO of Lewis and non-Lewis orbit were also computed.