کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1405991 1501816 2011 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
FT-IR, FT-Raman spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
FT-IR, FT-Raman spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 998, Issues 1–3, 13 July 2011, Pages 69–78
نویسندگان
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