scholarly journals Noble gas cluster ions

2018 ◽  
Vol 174 ◽  
pp. 06003
Author(s):  
Yunus Kaya ◽  
Yalçin Kalkan ◽  
Rob Veenhof
Keyword(s):  
Density Functional ◽  
Noble Gas ◽  
Kinetic Studies ◽  
Basis Set ◽  
Cluster Ions ◽  
Functional Theory ◽  
B3lyp Method ◽  
Xenon Cluster ◽  
The Density Functional Theory ◽  
Potential Basis

In this work, a reaction mechanism of formation of noble gas (Ng) cluster ions has been theoretically investigated in detail. The kinetic studies of formation of Xe+Xe cluster in Xe, Ar+Ar cluster ions in Ar, and Ne+Ne cluster ions in Ne have been made as theoretically. The optimized structures in the ground state were calculated using the density functional theory (DFT) by the B3LYP method combined with the Stuttgart/Dresden effective core potential basis set (SDD). In addition, we calculated the rate constants of all cluster formations. The results are 1.15 × 10−31, 3.58 × 10−31, 0.23 × 10−31cm6/s, respectively for Neon, Argon, Xenon cluster ions.

Investigation on the photodriven catalytic coupling reaction mechanism of p-aminothiophenol on the silver cluster

2015 ◽  
Vol 14 (03) ◽  
pp. 1550019 ◽  
Author(s):  
Lai-Cai Li ◽  
Wei Wang ◽  
Dan Peng ◽  
Rui Pan ◽  
An-Min Tian
Keyword(s):  
Reaction Mechanism ◽  
Density Functional ◽  
Transition States ◽  
Coupling Reaction ◽  
Silver Cluster ◽  
Basis Set ◽  
Functional Theory ◽  
Orbital Interactions ◽  
B3lyp Method ◽  
The Density Functional Theory

The catalytic coupling reaction mechanism for the transformation from p-aminothiophenol (PATP) to 4,4′-dimercaptoazobenzene (4,4′-DMAB) on silver cluster was studied by the density functional theory. All the reactants, intermediates, transition states and products were optimized with B3LYP method at 6-311+G (d, p) basis set (the LanL2DZ basis set was used for Ag atom). Transition states and intermediates have been confirmed by the corresponding vibration analysis and intrinsic reactions coordinate (IRC). In addition, nature bond orbital (NBO) and atoms in molecules (AIM) theories have been used to analyze orbital interactions and bond natures. Consistent with the conclusions reported in the literature, the core of obtaining the production of azobenzene according to the coupling reaction of PATP absorbed on Ag 5 clusters is the elimination of two H atoms. Meanwhile, we find that the effect of illumination in that reaction matters a lot. We also found in PATP molecular that the synergistic catalytic effect of S end absorbed on the catalyzer draws dramatically evident under no illumination conditions, while it draws less obvious under light. According to the paper's conclusion, PATP absorbed on the surface of Ag 5 tends to generate azobenzene easily.

scholarly journals Crystal structure, solvothermal synthesis, thermogravimetric studies and DFT calculations of a five-coordinate cobalt(II) compound based on theN,N-bis(2-hydroxyethyl)glycine anion

2016 ◽  
Vol 72 (10) ◽  
pp. 1463-1467 ◽  
Author(s):  
Yanling Zhou ◽  
Xianrong Liu ◽  
Qijun Wang ◽  
Lisheng Wang ◽  
Baoling Song
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Ethanol Solution ◽  
Basis Set ◽  
Functional Theory ◽  
Trigonal Bipyramidal ◽  
Dimensional Network ◽  
B3lyp Method ◽  
The Density Functional Theory ◽  
Cl Atoms

The reaction of CoCl2·6H2O,N,N-bis(2-hydroxyethyl)glycine and triethylamine (Et3N) in ethanol solution under solvothermal conditions produced crystals of [N,N-bis(2-hydroxyethyl)glycinato]chloridocobalt(II), [Co(C6H12NO4)Cl]. The CoIIion is coordinated in a slightly distorted trigonal–bipyramidal environment which is defined by three O atoms occupying the equatorial plane and the N and Cl atoms in the apical sites. In the crystal, two types of O—H...O hydrogen bonds connect the molecules, forming a two-dimensional network parallel to (001). The molecular structure of the title compound confirms the findings of FTIR, elemental analysis, ESI–MS analysis and TG analysis. By using the density functional theory (DFT) (B3LYP) method with 6-31G(d) basis set, the molecular structure has been calculated and optimized.

scholarly journals Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra

2012 ◽  
Vol 10 (2) ◽  
pp. 395-406 ◽  
Author(s):  
U. Başköse ◽  
Sevgi Bayarı ◽  
Semran Sağlam ◽  
Hacı Özışık
Keyword(s):  
Density Functional ◽  
Single Point ◽  
Normal Modes ◽  
Basis Set ◽  
Stable Conformer ◽  
Functional Theory ◽  
Point Energy ◽  
Vibrational Assignments ◽  
B3lyp Method ◽  
The Density Functional Theory

AbstractThe conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6–31++G (d,p) basis set. A single point energy calculations based on the B3LYP optimized geometries were also performed at MP2/6-31++G (d, p) level. The vibrational frequencies of the most stable conformer of rasagiline was calculated at the B3LYP level and vibrational assignments were made for normal modes on the basis of scaled quantum mechanical force field (SQM) method. The influence of mesylate and ethanedisulfonate salts on the geometry of rasagiline free base and its normal modes are also discussed.

scholarly journals Synthesis, characterization and computational studies of 2-cyano-6-methoxybenzothiazole as a firefly-luciferin precursor

2018 ◽  
Vol 24 (5) ◽  
pp. 255-258
Author(s):  
Ghasem Shahmoradi ◽  
Saeid Amani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Computational Studies ◽  
Stable Conformation ◽  
Functional Theory ◽  
Novel Approach ◽  
B3lyp Method ◽  
The Density Functional Theory ◽  
Firefly Luciferin

Abstract A novel approach to the synthesis of 2-cyano-6-methoxybenzothiazole via the Cu-catalyzed cyanation of 2-iodo-6-methoxybenzothiazole was developed. K4[Fe(CN)6] was used as a source of cyanide, and a Cu/N,N,N′,N′-tetramethylethylenediamine (TMEDA) system was utilized as a catalyst. This approach is scalable and can be practiced with operational benign. The most stable conformation of 2-cyano-6-methoxybenzothiazole was delineated using the density functional theory (DFT)/B3LYP method with 6-311++G(d, p) basis set.

A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

2021 ◽  
Vol 43 (1) ◽  
pp. 25-25
Author(s):  
Said Abdelqadar Said Said Abdelqadar Said ◽  
Omar A Shareef and Abdulkhalik S Alkazzaz Omar A Shareef and Abdulkhalik S Alkazzaz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ring Closure ◽  
Basis Set ◽  
Functional Theory ◽  
Rate Determining Step ◽  
The Density Functional Theory ◽  
Electronic And Structural Properties ◽  
Maximum Hardness Principle

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

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 Analysis of vibratinal spectra of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives based on density functional theory calculations

2007 ◽  
Vol 5 (1) ◽  
pp. 201-220 ◽  
Author(s):  
Khaled Bahgat ◽  
Abdel Ragheb
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Basis Set ◽  
Normal Coordinate ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Vibrational Bands ◽  
Good Agreement

AbstractThe geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Parr (B3LYP) functional and 6-31G* basis set. The effects of chloride, bromide, iodide and nitro substituent on the vibrational frequencies of 8-hydroxyquinoline have been investigated. The assignments have been proposed with aid of the results of normal coordinate analysis. The observed and calculated spectra are found to be in good agreement.

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.

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