کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1405991 | 1501816 | 2011 | 10 صفحه PDF | دانلود رایگان |

In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra of 4-amino-1-benzyl piperidine (4A1BP). The FT-IR and FT-Raman spectrum have been recorded in the region 4000–400 cm−1 and 3500–50 cm−1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of 4A1BP have been calculated by using density functional theory methods with B3LYP and 6-31G(d,p) basis set. Using the same basis set NBO analysis was performed. The calculated HOMO and LUMO energies show that the charge transfers occur with in the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed. Mulliken charges were also calculated using B3LYP/6-31, 6-311, 6-311++G(d,p) level method.
► Potential energy surface scan (PES).
► Total energy distribution (TED).
► NBO analysis.
► Band gap (HOMO–LUMO).
► Mulliken atomic charges.
Journal: Journal of Molecular Structure - Volume 998, Issues 1–3, 13 July 2011, Pages 69–78