用 DFT/B3LYP 和 PBEPBE 方法，在 LanL2DZ 和 6-311++G(d,2p)基组上，对 1-(3-(二甲基氨基)丙基)-1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-甲腈的分子结构、FTIR、NMR、UV、NBO 和 HOMO-LUMO 进行计算。
Molecular structure, FT IR, NMR, UV, NBO and HOMO-LUMO of 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile by DFT/B3LYP and PBEPBE methods with LanL2DZ and 6-311++G(d,2p) basis sets.
机构信息
Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, Iran.
Department of Chemistry, Catalysis Division, University of Isfahan, Isfahan 81746-73441, Iran.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jun 5;180:51-66. doi: 10.1016/j.saa.2017.02.055. Epub 2017 Feb 24.
Structural and molecular properties of antidepressants 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile were examined using quantum mechanics of Density Functional Theory (DFT)/B3LYP and PBEPBE methods with 6-311++G(d,2p) and LanL2DZ basis sets to study the therapeutic properties of the drug. For this, the structure of desired material was optimized by the computer calculation method and with the use of powerful Gaussian 09 software. Then the lowest energy value and the bond length, bond angle and dihedral angle between its constituent atoms in the crystal structure of the desired material were measured from the optimized values. Then the amount of positive and negative charges, polarizability and dipole moment of its atoms using Mulliken charge and Natural atomic charges, DFT/B3LYP and PBEPBE methods with 6-311++G(d,2p) and LanL2DZ basis sets were determined and the results were compared with each other for individual atoms and by mentioned methods. Also the type of stretching vibrations and bending vibrations between the constituent atoms of the molecule were specified using mentioned computational methods and FT IR vibrational spectra. The experimental spectrum of this material was taken to determine the functional groups and the computational and experimental values were compared to each other and Nuclear Magnetic Resonance (NMR) was used to specify the isomer shift between the carbons and protons in the presence of polar and nonpolar solvents. Also Natural Bond Orbital (NBO) was used to determine the type of electron transfers in σ→σ∗ and π→π∗ and LP(1)→σ∗ and LP(2)→σ∗ and the amount of hardness and softness in molecule was determined using the difference between ionization energy and electron affinity energy in constituent atoms of that molecule in the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and in the presence of solvents HO, CHCN and CH. UV-Vis spectrum of the drug was taken using DFT/B3LYP and PBEPBE methods with 6-311++G(d,2p) and LanL2DZ basis sets as well as solvents HO, CHCN and CH and the associated transmissions were examined.
采用密度泛函理论（DFT）/B3LYP 和 PBEPBE 方法，使用 6-311++G(d,2p)和 LanL2DZ 基组，研究了 1-(3-(二甲氨基)丙基)-1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-甲腈的结构和分子性质，以检查抗抑郁药的治疗特性。为此，使用强大的 Gaussian 09 软件通过计算机计算方法对所需材料的结构进行了优化。然后，从优化值中测量了所需材料晶体结构中原子之间的最低能量值、键长、键角和二面角。然后使用 Mulliken 电荷和自然原子电荷、DFT/B3LYP 和 PBEPBE 方法，使用 6-311++G(d,2p)和 LanL2DZ 基组，确定了原子的电荷量、极化率和偶极矩，并将结果相互比较，以确定单个原子的键长、键角和二面角。还使用提到的计算方法和 FTIR 振动光谱指定了分子中原子之间的伸缩振动和弯曲振动的类型。该材料的实验光谱用于确定官能团，并将计算值和实验值进行比较。核磁共振（NMR）用于指定极性和非极性溶剂中碳原子和质子之间的同核位移。还使用自然键轨道（NBO）来确定σ→σ∗和π→π∗和 LP(1)→σ∗和 LP(2)→σ∗之间的电子转移类型，并使用组成原子的电离能和电子亲和能之间的差异来确定分子的硬度和软度在最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）中，以及在溶剂 HO、CHCN 和 CH 存在的情况下。还使用 DFT/B3LYP 和 PBEPBE 方法，使用 6-311++G(d,2p)和 LanL2DZ 基组以及溶剂 HO、CHCN 和 CH 测量了药物的 UV-Vis 光谱，并检查了相关的透射率。
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