Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using DFT and AIM approach
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- 作者：Anuradha Shukla ; Eram Khan ; Poonam Tandon ; poonam_tandon@yahoo.co.uk ; Kirti Sinha
- 关键词：Ampicillin ; DFT methods ; NBO analysis ; Hydrogen bonding ; Chemical reactivity ; Spectral analysis
- 刊名：Journal of Molecular Structure
- 出版年：2017
- 出版时间：5 March 2017
- 年：2017
- 卷：1131
- 期：Complete
- 页码：225-235
- 全文大小：1616 K
- 卷排序：1131
文摘
NBO analysis has been made for the understanding of hyperconjugative interactions. QTAIM analysis is performed to determine hydrogen bonding. Molecular electrostatic potential mapping and Global reactivity descriptors were used to explain the chemical reactivity. FT-IR and FT-Raman spectra of ampicillin were compared with the theoretical result. Spectra are simulated by DFT for monomer, dimer and tetramer of ampicillin using optimized geometry.