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Molecular geometries
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The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.
9p
dianmotminh02
03-05-2024
4
1
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In this study, we substitute facial Alq3 with (-Mg) in positions 7 and 5 as electron donating group (EDG) and (-Cl), (-P) and (-S) in position 7 as electron withdrawing groups (EWD). The ground and the first excited states geometries of facial Alq3 and their derivatives are optimized using B3lyp/6-31G (d) methods.
8p
dianmotminh02
03-05-2024
2
2
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This study focuses on examining the effect of the π bridge on the properties of the molecule. The structural parameters of the molecular geometry were optimized, the HOMO and LUMO energies were calculated and analyzed in detail. In addition, the absorption wavelength, excitation energy, vibration intensity and electron transfer were calculated through the time-dependent density functional theory (TD-DFT) method.
6p
dianmotminh02
03-05-2024
4
2
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Ebook "Transient changes in molecular geometries and how to model them: Simulating chemical reactions of metal complexes in solution to explore dynamics, solvation, coherence, and the link to experiment" focuses on the aspects of excess excitation energy dissipation via dynamic changes in molecular structure, vibrations and solvation.
174p
tracanhphuonghoa1007
22-04-2024
4
2
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Ebook "Quantum dynamics and laser control for photochemistry" description of ultrafast dynamical processes in molecular systems of chemical interest and their control by laser pulses. This work encompasses different cutting-edge methods in quantum chemistry, quantum dynamics and for the rigorous description of the interaction of light and matter at the molecular level. It provides a general quantum mechanical framework for the description of chemical processes guided by laser pulses, in particular near conical intersections, i.e.
198p
tracanhphuonghoa1007
22-04-2024
3
2
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Ebook "Nonlinear hamiltonian mechanics applied to molecular dynamics: Theory and computational methods for understanding molecular spectroscopy and chemical reactions" presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied.
165p
nhanphanguyet
28-01-2024
6
2
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Ebook "Photofunctionalization of molecular switch based on pyrimidine ring rotation in copper complexes" provides a detailed description of photofunctionalization of molecular switch based on pyrimidine ring rotational isomerization in copper complexes bearing two bidentate ligands. The most important features of this work focus on the properties associated with the rotational isomerization based on the two possible coordination geometries at the copper center derived from two nitrogen atoms on the unsymmetrically substituted pyrimidine ring.
131p
nhanphanguyet
28-01-2024
3
2
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In the present work, protonation of three aromatic derivatives were investigated via the computational approach in which geometry configuration of relevant protonated molecules were optimized using the molecular modeling method.
5p
viwhitewolf
11-07-2023
7
4
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In the paper "Planar Geometry of 4-Substituted-2,2'-bipyridines Synthesized by Sonogashira and Suzuki Cross-Coupling Reactions", we report the synthesis, geometry and molecular arrangement in the crystals of two compounds, namely 4-(ferrocenylethynyl)-2,2'-bipyridine (I) and 4-ferrocenyl-2,2'-bipyridine (II) which were synthesized by the palladium catalyzed Sonogashira [5, 6] and Suzuki-Miyaura [7, 8] cross-coupling reactions.
6p
runordie3
27-06-2022
10
2
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In this study, the molecular structure, vibrational frequencies, Atom in Molecule (AIM) analysis of Benzoic acid monomer and dimer have been investigated. Geometry optimization and vibrational frequency calculations for monomer and dimer were carried out at the density functional theory (DFT) level with the 6-311++G(2d,2p) basis set.
12p
vimegwhitman
10-06-2022
11
1
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Calixarene-based molecular receptors have been a widely developing area in material science and technology for the last few decades. Due to their bowl-shaped geometry, calixarene macrocycles are used as hosts allowing organic and inorganic guests to coordinate/sorb onto their cavity. This work briefly reviews the recent development of calixarenes
28p
langthannam
29-12-2021
13
0
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Comparison between the calculated and experimental results covering molecular structures, assignment of fundamental vibrational modes, and thermodynamic properties were investigated. The optimized molecular geometries were compared with the experimental data obtained from X-ray data of a similar complex, which indicated that the theoretical results agree with the corresponding experimental values. The UV-Vis spectrum of the compound was also recorded and some properties, such as HOMO and LUMO energies and λmax , were determined using DFT (PW91) method.
12p
langthannam
29-12-2021
19
0
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All the complexes showed nonelectrolytic behavior. Moreover, the newly synthesized mixed ligand complexes were evaluated for their in vitro antimicrobial efficiency against bacteria and yeast. The compound named Co(L1 L) had good antifungal activity against Candida species, but no profound antibacterial effect against bacterial strains.
13p
langthannam
29-12-2021
9
1
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The compounds were characterized by analytical and spectral methods. In addition, X-ray diffraction was performed to characterize and obtain detailed information about the structure of 3. The fully optimized geometries of compounds 3 and 4 were calculated at different basis sets by using the Gaussian09 (G09) software to investigate their 3D geometries and electronic structures. Comparisons between the calculated and experimental data including molecular structures, fundamental vibrational modes, and electronic properties were made.
17p
langthannam
29-12-2021
12
0
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Quantitative structure–activity relationship (QSAR) analysis of 28 quinoline-arylamidine (CQArA) hybrids against two leukemia cells, K562 and Raji, was performed. Multiple linear regression (MLR) models were obtained by genetic algorithm. The best models involved the following descriptors: radial distribution function (RDF) descriptors, GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) descriptor, bond information content index, and dipole moment. The best MLR models for K562 and Raji cells demonstrated satisfactory stability in internal and external validation.
16p
tudichquannguyet
29-11-2021
7
1
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The sensing of individual molecules as they pass through nanopores under an external field is a popular research field. The approach is simply based on the detectable temporary blockades in the ionic current as the molecules pass through the nanopores. These signatures of the current have been shown to be a function of nanoparticle and nanopore size and geometry as well as the external electric field. However, models developed in this context fail to predict the experimentally observed behavior in technologically important shorter nanopores.
11p
tudichquannguyet
29-11-2021
5
1
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Lecture General Chemistry 1 - Chapter 9: Molecular Geometries and Bonding Theories. After studying this section will help you understand: predict the three-dimensional shapes of molecules using the VSEPR model; determine whether a molecule is polar or nonpolar based on its geometry and the individual bond dipole moments,...
28p
diepchilang
26-08-2021
13
1
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An algorithm to enumerate all possible protein conformations verifying a set of distance constraints
The determination of protein structures satisfying distance constraints is an important problem in structural biology. Whereas the most common method currently employed is simulated annealing, there have been other methods previously proposed in the literature. Most of them, however, are designed to find one solution only.
15p
vikentucky2711
26-11-2020
16
0
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In this paper a molecular dynamics simulation of nano-metric cutting of copper with a diamond tool is presented. MD simulations require the determination of the interaction of the involved atoms through a function of potential for the materials involved in the analysis and the accurate topography of the studied area, leading to high demand of computational time.
12p
tohitohi
19-05-2020
25
0
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Interests in Cu-Cr sub-nanometer systems have been increasing due to the recentlyfound icosahedral Cu12Cr cluster as a superatomic molecule, where the 3d-Cr and 4s-Cu electrons can phenomenologically form the 18-e molecular shell (1S2 1P6 1D10) of Cu12Cr. In this report, we set out to investigate the energetically-preferred geometries and stabilities of CunCr (n = 9÷11) clusters using the density-functional-theory calculations.
8p
kequaidan3
06-03-2020
16
1
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