Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations
Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations
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DOI：
10.1016/j.molstruc.2016.01.068
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发表时间：
2016-05-05
影响因子：
3.8
通讯作者：
Kamal, C.
中科院分区：
文献类型：
--
作者：
Vennila, P.;Govindaraju, M.;Kamal, C.
采用傅里叶变换红外光谱(FT-IR)和傅立叶变换拉曼光谱(FT-喇曼)技术对邻甲氧基苯甲醛(OMB)分子进行了分析。用密度泛函理论(DFT)计算了各振动带的基频和强度。同时采用傅立叶变换红外光谱和傅立叶变换拉曼光谱结合理论方法对OMB的稳定异构体进行了振动分析。用密度泛函方法计算了一阶超极化率和各向异性极化率不变量。计算了原子的电荷、硬度、柔软度、电离势、电负性、HOMO-LUMO能和亲电性指数。用GIAO方法还得到了C-13和H-1核磁共振谱。用密度泛函计算方法计算了分子的电子势。用闭壳单重态计算方法计算了电子激发能、振子强度和激发态特性。(C)2016爱思唯尔B.V.保留所有权利。
Fourier transform - Infra red (FT-IR) and Fourier transform - Raman (FT -Raman) spectroscopic techniques have been carried out to analyze O-methoxy benzaldehyde (OMB) molecule. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT). The vibrational analysis of stable isomer of OMB has been carried out by FT-IR and FT -Raman in combination with theoretical method simultaneously. The first-order hyperpolarizability and the anisotropy polarizability invariant were computed by DFT method. The atomic charges, hardness, softness, ionization potential, electronegativity, HOMO-LUMO energies, and electrophilicity index have been calculated. The C-13 and H-1 Nuclear magnetic resonance (NMR) have also been obtained by GIAO method. Molecular electronic potential (MEP) has been calculated by the DFT calculation method. Electronic excitation energies, oscillator strength and excited states characteristics were computed by the closed shell singlet calculation method. (C) 2016 Elsevier B.V. All rights reserved.