کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7807337 1501653 2018 49 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure, electronic, spectroscopic and reactivity investigations of pharmacologically active compound 1-acetyl-3-indolecarboxaldehyde - An experimental and theoretical approach
ترجمه فارسی عنوان
بررسی ساختار، الکترون، اسپکتروسکوپیک و واکنش پذیری ترکیبات داروی دارویی 1-استیل 3-اندولکاربوکالدئید - یک رویکرد تجربی و نظری
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
چکیده انگلیسی
The experimental and theoretical studies on the structure and vibrations of 1-acetyl-3-indolecarboxaldehyde (AIC) have been carried out by utilising FT-IR, FT-Raman, FT-NMR and quantum chemical density functional theory (DFT) method. The FT-IR and FT-Raman spectra are recorded in the region 4000-400 cm−1 and 4000-100 cm−1, respectively. The geometry of AIC is optimised by B3LYP method with 6-31G**, 6-311++G** and cc-pVTZ basis sets. The more stable minimum energy conformer has been found by analyzing the potential energy profile. The fundamental vibrational frequencies, infrared intensities, Raman intensities and bonding features of this compound are determined. The HOMO and LUMO energy difference show that, the charge transfer occurs within the molecule. The electrostatic potential and thermodynamic properties of the compound at the different temperatures have been calculated. 1H and 13C NMR chemical shifts of the compound are determined by Gauge Invariant Atomic Orbital (GIAO) by using B3LYP/6-311++G** method. The electrostatic potential of AIC lie in the range +1.22e × 10−2 to −1.22e × 10−2. The limits of total electron density of the complex is +4.906e × 10−2 to −4.906e × 10−2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1164, 15 July 2018, Pages 57-69
نویسندگان
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