Characterization and intramolecular bonding patterns of busulfan: Experimental and quantum chemical approach

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• 作者：T. Karthick^a ; ^{karthiphy84@gmail.com} ; Poonam Tandon^a ; ^{poonam_tandon@yahoo.co.uk} ; Swapnil Singh^a ; Parag Agarwal^b ; Anubha Srivastava^a
• 关键词：Busulfan ; Potential energy surface ; Vibrational spectra ; UV&ndash ; Vis spectrum ; Multi-wavefunction analysis ; Atoms in molecules
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：173
• 期：Complete
• 页码：390-399
• 全文大小：1285 K
• 卷排序：173

文摘

Conformations analysis of busulfan has been done using 2D Gaussian grid PES plot. Vibrational normal modes were assigned and degenerate vibrations were identified. The n → σ*, σ → σ* interactions were found and stability of busulfan were revealed. Topological picture of intramolecular bond patterns were discussed by AIM analysis. NMR and UV-visible spectra of busulfan were reported.