کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1229471 968734 2015 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular structure and vibrational spectroscopic studies on 2-furanacetic acid monomer and dimer
ترجمه فارسی عنوان
ساختار مولکولی و مطالعات تلسکوپیک ارتعاشی روی مونومر و دیمر 2-فوران اتیک اسید
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
چکیده انگلیسی


• Molecular structure of 2-furanacetic acid and its dimmer were investigated.
• Spectroscopic properties of molecule were examined by FT-IR and FT-Raman techniques.
• The complete vibrational assignments are performed on the basis of normal coordinate analysis.
• NLO properties and NBO analysis were investigated.

In this work, molecular geometries and fundamental vibrational frequencies of 2-furanacetic acid (2FAA) and its hydrogen bonded dimer were investigated using DFT/B3LYP method with 6-311++G(d,p) as basis set. The FT-infrared and FT-Raman spectra of the 2FAA compound were recorded in the region 4000–400 cm−1. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. Complete vibrational assignments and analysis of the fundamental modes of monomer and dimer structures were performed on the basis of the potential energy distribution (PED) calculations. A study on the electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, are performed by time-dependent DFT (TD-DFT) approach. Molecular stability arising from hyperconjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. Topological parameters such an electron density and its Laplacian at bond critical points (BCP) of OH and O⋯H contact bonds were analyzed in details with the help of the atoms in molecules (AIM) approach in order to study the intermolecular hydrogen bonding. The nonlinear optical properties of the title molecule have been investigated. Moreover, molecular electrostatic potential (MEP) surface was plotted for predicting sites and relative reactivities towards electrophilic and nucleophilic attack. The nonlinear optical properties were reported and compared with that of the urea. The thermodynamic properties like heat capacity, entropy, and enthalpy have been calculated for the molecule at different temperatures.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 136, Part B, 5 February 2015, Pages 579–593
نویسندگان
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