scholarly journals Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide

Molbank ◽  
10.3390/m1215 ◽  
2021 ◽  
Vol 2021 (2) ◽  
pp. M1215
Author(s):  
Angélica Salinas-Torres ◽  
Hugo Rojas ◽  
José J. Martínez ◽  
Diana Becerra ◽  
Juan-Carlos Castillo
Keyword(s):  
Density Functional ◽  
Acid Amide ◽  
Practical Method ◽  
2D Nmr ◽  
Basis Set ◽  
Special Treatment ◽  
2D Nmr Spectroscopy ◽  
B3lyp Method ◽  
Amidation Reaction ◽  
Spectral Patterns

The novel N-(3,5-bis(trifluoromethyl)benzyl)stearamide 3 was prepared in moderate yield by a solventless direct amidation reaction of stearic acid 1 with 3,5-bis(trifluoromethyl)benzylamine 2 at 140 °C for 24 h under metal- and catalyst-free conditions. This practical method was conducted in air without any special treatment or activation. The fatty acid amide 3 was fully characterized by IR, UV–Vis, 1D and 2D NMR spectroscopy, mass spectrometry, and elemental analysis. Moreover, molecular electrostatic potential studies, determination of quantum descriptors, fundamental vibrational frequencies, and intensity of vibrational bands were computed by density functional theory (DFT) using the B3LYP method with 6-311+G(d,p) basis set in gas phase. Simulation of the infrared spectrum using the results of these calculations led to good agreement with the observed spectral patterns.

Quantum Mechanical Investigation of Geometrical Structure and Dynamic Behavior of h-BNNT (9,9-5) and h-AlNNT (9,9-5)Single-Walled Nanotubes: NBO Analysis

2019 ◽  
Vol 16 (9) ◽  
pp. 705-717
Author(s):  
Mehrnoosh Khaleghian ◽  
Fatemeh Azarakhshi
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Structural Parameters ◽  
Energy Levels ◽  
Nbo Analysis ◽  
Electronic Energy ◽  
Boron Nitride Nanotubes ◽  
Basis Set ◽  
B3lyp Method ◽  
Mechanical Investigation

In the present research, B45H36N45 Born Nitride (9,9) nanotube (BNNT) and Al45H36N45 Aluminum nitride (9,9) nanotube (AlNNT) have been studied, both having the same length of 5 angstroms. The main reason for choosing boron nitride nanotubes is their interesting properties compared with carbon nanotubes. For example, resistance to oxidation at high temperatures, chemical and thermal stability higher rather than carbon nanotubes and conductivity in these nanotubes, unlike carbon nanotubes, does not depend on the type of nanotube chirality. The method used in this study is the density functional theory (DFT) at Becke3, Lee-Yang-Parr (B3LYP) method and 6-31G* basis set for all the calculations. At first, the samples were simulated and then the optimized structure was obtained using Gaussian 09 software. The structural parameters of each nanotube were determined in 5 layers. Frequency calculations in order to extract the thermodynamic parameters and natural bond orbital (NBO) calculations have been performed to evaluate the electron density and electrostatic environment of different layers, energy levels and related parameters, such as ionization energy and electronic energy, bond gap energy and the share of hybrid orbitals of different layers.

AlN Nanotubes: A DFT Study of Al-27 and N-14 Electric Field Gradient Tensors

2007 ◽  
Vol 62 (12) ◽  
pp. 711-715 ◽  
Author(s):  
Ahmad Seif ◽  
Mahmoud Mirzaei ◽  
Mehran Aghaie ◽  
Asadollah Boshra
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Basis Sets ◽  
B3lyp Method ◽  
Package Program ◽  
Nqr Parameters

Density functional theory (DFT) calculations were performed to calculate the electric field gradient (EFG) tensors at the sites of aliminium (27Al) and nitrogen (14N) nuclei in an 1 nm of length (6,0) single-walled aliminium nitride nanotube (AlNNT) in three forms of the tubes, i. e. hydrogencapped, aliminium-terminated and nitrogen-terminated as representatives of zigzag AlNNTs. At first, each form was optimized at the level of the Becke3,Lee-Yang-Parr (B3LYP) method, 6-311G∗∗ basis set. After, the EFG tensors were calculated at the level of the B3LYP method, 6-311++G∗∗ and individual gauge for localized orbitals (IGLO-II and IGLO-III) types of basis sets in each of the three optimized forms and were converted to experimentally measurable nuclear quadrupole resonance (NQR) parameters, i. e. quadrupole coupling constant (qcc) and asymmetry parameter (ηQ). The evaluated NQR parameters revealed that the considered model of AlNNT can be divided into four equivalent layers with similar electrostatic properties.With the exception of Al-1, all of the three other Al layers have almost the same properties, however, N layers show significant differences in the magnitudes of the NQR parameters in the length of the nanotube. Furthermore, the evaluated NQR parameters of Al-1 in the Al-terminated form and N-1 in the N-terminated form revealed the different roles of Al (base agent) and of N (acid agent) in AlNNT. All the calculations were carried out using the GAUSSIAN 98 package program.

scholarly journals Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

2019 ◽  
Vol 32 (2) ◽  
pp. 401-407
Author(s):  
M. Dinesh Kumar ◽  
P. Rajesh ◽  
R. Priya Dharsini ◽  
M. Ezhil Inban
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
B3lyp Method ◽  
Reactivity Descriptor ◽  
Homo Lumo ◽  
Optimized Geometries

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

Vibrational spectroscopic and conformational studies of 1-(4-pyridyl)piperazine

2010 ◽  
Vol 64 (4) ◽  
Author(s):  
Özgür Alver ◽  
Mustafa Şenyel
Keyword(s):  
Density Functional ◽  
Structural Parameters ◽  
Density Functional Theory Method ◽  
Basis Set ◽  
Stable Form ◽  
Functional Theory ◽  
B3lyp Method ◽  
Ft Ir ◽  
Hybrid Density Functional ◽  
Ir And Raman

AbstractPossible stable conformers of the 1-(4-pyridyl)piperazine (1-4pypp) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy. FT-IR and Raman spectra were recorded in the region of 4000–200 cm−1. Optimized geometric structures related to the minimum on the potential energy surface were investigated by the B3LYP hybrid density functional theory method using the 6-31G(d) basis set. Comparison of the experimental and theoretical results indicates that the density functional B3LYP method provides satisfactory results for the prediction of vibrational wavenumbers and structural parameters and equatorial-equatorial (e-e) isomer is supposed to be the most stable form of the 1–4pypp molecule.

scholarly journals Density functional theory study on the molecular structure of loganin

2011 ◽  
Vol 25 (6) ◽  
pp. 287-302 ◽  
Author(s):  
Anoop Kumar Pandey ◽  
Shamoon Ahmad Siddiqui ◽  
Apoorva Dwivedi ◽  
Kanwal Raj ◽  
Neeraj Misra
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Solid Phase ◽  
Density Functional Method ◽  
Functional Method ◽  
Basis Set ◽  
Equilibrium Geometry ◽  
B3lyp Method ◽  
Ft Ir ◽  
Detailed Interpretation

The computational Quantum Chemistry (QC) has been used for different types of problems, for example: structural biology, surface phenomena and liquid phase. In this paper we have employed the density functional method for the study of molecular structure of loganin. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were calculated by B3LYP/6-311G (d, p) method and basis set combinations. It was found that the optimized parameters obtained by the DFT/B3LYP method are very near to the experimental ones. A detailed conformational analysis was carried out. A detailed interpretation of the infrared spectra of loganin is also reported in the present work. The FT-IR spectra of loganin were recorded in solid phase. The thermodynamic calculations related to the title compound were also performed at B3LYP/6-311G (d, p) level of theory.

Density Functional Study on the Configurations of Nen (n=2~36) Clusters

2017 ◽  
Vol 727 ◽  
pp. 381-387
Author(s):  
Chang Ning Peng ◽  
Xing Rong Zheng
Keyword(s):  
Binding Energy ◽  
Density Functional ◽  
Energy Gap ◽  
Geometry Optimization ◽  
Basis Set ◽  
Functional Study ◽  
B3lyp Method ◽  
The Density Functional Theory ◽  
Quantum Chemistry Calculations ◽  
Average Bond

Based on the First-principles and the method of quantum chemistry calculations, using the B3LYP method and 6-31G basis set of the density functional theory (DFT), the configurations and binding energy of Nen (n=2~36) clusters are calculated and studied theoretically after the calculation of geometry optimization. By changing the atomic number n of the Nen (n=2~36) clusters, it obtained that the stable structures, the binding energy and HOMO - LUMO energy gap of the Nen (n=2~36) clusters under the same ideal conditions, and summarizes the change rule of the stable configurations, the binding energy and the average bond length of the Nen (n=2~36) clusters.

AN AB INITIO STUDY OF INTERMOLECULAR INTERACTION OF HYDROGEN FLUORIDE TETRAMER

2006 ◽  
Vol 05 (02) ◽  
pp. 187-196 ◽  
Author(s):  
JINSHAN LI
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Density Functional ◽  
Ring Structure ◽  
Membered Ring ◽  
Basis Set ◽  
Intermolecular Interaction Energy ◽  
B3lyp Method ◽  
Three Body ◽  
Intermolecular Distances

Possible HF tetramer geometries have been optimized employing the density functional B3LYP method and the aug-cc-pVQZ basis set. Deformation energy has been calculated at the B3LYP/aug-cc-pVQZ level. After the BSSE correction with the CP method, two-body intermolecular interaction energy, three-body nonadditive intermolecular interaction energy, and four-body nonadditive intermolecular interaction energy (Δ E c[4]) have been obtained at the levels of B3LYP/aug-cc–pVQZ, B3LYP/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ, and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ. Calculated results show that the three-body nonadditive intermolecular interaction energy is important for the optimized structures of HF tetramer. At the MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ level, the four-body nonadditive intermolecular interaction strength arrives at -4.5kJ/mol in the optimized eight-membered ring structure, but is extremely weak in other optimized structures. The comparison between MP2 and B3LYP calculated intermolecular interaction energies shows that the B3LYP method is applicable to the calculation of the intermolecular interaction energy of HF tetramer when the basis set reaches aug-cc-pVTZ. ΔEc[4] occupies 8–32% of the total intermolecular interaction energy when the intermolecular distances of the eight-membered ring structure are in the range of 1.06–1.37 Å.

scholarly journals Microwave synthesis of some N-phenylhydrazine-1-carbothioamide Schiff bases

2018 ◽  
Vol 9 (2) ◽  
pp. 74-78 ◽  
Author(s):  
Bushra Kamil Al-Salami
Keyword(s):  
1H Nmr ◽  
Density Functional ◽  
Atomic Orbital ◽  
Calculated Data ◽  
Density Functional Theory Method ◽  
13C Nmr Spectroscopy ◽  
Basis Set ◽  
Functional Theory ◽  
B3lyp Method ◽  
Ft Ir

We have synthesized and characterized a series of carbothioamide derivatived molecules, obtained by reaction of aromatic aldehyde (Anisaldehyde, 9-anthraldehyde, cinnamaldehyde, indole-3-carboxaldehyde, 1-naphthaldehyde and o-vanillin) with an equimolar amount of 4-phenylthiosemicarbazide with microwave irradiation. The synthesized compounds have been characterized by FT-IR, 1H NMR and 13C NMR spectroscopy. Quantum calculations of the physical properties, based on density functional theory method at B3LYP/6-31+G(d,p) level of theory, were performed, by means of the Gaussian 09W set of programs. The theoretical 1H NMR chemical shift results of the studied compounds have been calculated at B3LYP method and standard 6-31+G(d,p) basis set using the standard Gauge-Independent Atomic Orbital approach. The calculated values are also compared with the experimental data available for these molecules. A good linear relationship between the experimental and calculated data has been obtained.

DFT Studies and Quantum Chemical Calculations of Benzoyl Thiourea Derivatives Linked with Morpholine and Piperidine for the Evaluation of Antifungal Activity

2022 ◽  
Vol 12 ◽  
Author(s):  
Rameshwar K. Dongare ◽  
Shaukatali N. Inamdar ◽  
Radhakrishnan M. Tigote
Keyword(s):  
Antifungal Activity ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Basis Set ◽  
Functional Study ◽  
Chemical Parameters ◽  
Thiourea Derivatives ◽  
Quantum Chemical Parameters ◽  
B3lyp Method

Herein, we report the density functional study of benzoyl thiourea derivatives linked to morpholine and piperidine to evaluate their antifungal activity. Overall six compounds BTP 1-3 and BTM 4-6 were optimized with DFT using the B3LYP method with 6-31G(d,p) basis set. The molecular geometry, bond lengths, bond angles, atomic charges and HOMO-LUMO energy gap have been investigated. The structural parameters have been compared with the reported experimental results and structure- antifungal activity relationship is explored in details. The calculated results from DFT were discussed using all Quantum chemical parameters of the compounds. Introduction: Benzoyl thiourea derivatives linked with morpholine and piperidine were reported to have good antifungal activity. Objective: To find the correlations between the quantum chemical calculations and the antifungal activity for the benzoyl thiourea derivatives linked with morpholine and piperidine. Method: Optimization was carried out with DFT using B3LYP method utilizing 6-31G(d,p) basis set. Results: A good correlation between the quantum chemical calculations and the antifungal activity for the benzoyl thiourea derivatives linked with morpholine and piperidine was found. Conclusion: The DFT study of benzoyl thiourea derivatives linked to morpholine and piperidine was evaluated for their antifungal activity and it showed good correlations of activity with the quantum chemical parameters.

scholarly journals Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using ab initio HF and Density Functional Theory (B3LYP) Calculations

2011 ◽  
Vol 2011 ◽  
pp. 1-10 ◽  
Author(s):  
G. Shakila ◽  
S. Periandy ◽  
S. Ramalingam
Keyword(s):  
Density Functional ◽  
Vibrational Analysis ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Geometrical Parameters ◽  
B3lyp Method ◽  
B3lyp Calculations ◽  
Ft Ir ◽  
Experimental Values ◽  
Ft Raman

The FT-Raman and FT-IR spectra for 1-bromo-2-chlorobenzene (1B2CB) have been recorded in the region 4000–100 cm−1 and compared with the harmonic vibrational frequencies calculated using HF/DFT (B3LYP) method by employing 6-31+G (d, p) and 6-311++G (d, p) basis set with appropriate scale factors. IR intensities and Raman activities are also calculated by HF and DFT (B3LYP) methods. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values of some substituted benzene. The experimental geometrical parameters show satisfactory agreement with the theoretical prediction from HF and DFT. The scaled vibrational frequencies at B3LYP/6-311++G (d, p) seem to coincide with the experimentally observed values with acceptable deviations. The theoretical spectrograms (IR and Raman) have been constructed and compared with the experimental FT-IR and FT-Raman spectra. Some of the vibrational frequencies of the benzene are affected upon profusely with the halogen substitutions in comparison to benzene, and these differences are interpreted.

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