Molecular orbital calculations
-
The wave function regards like localized orbital locator, electron localized function, average localized ionization energy and non-covalent interaction are also examined as a means of theoretical evidence of the titled compound. The NBO calculations probe the intermolecular and intramolecular movement of charges, and additionally the molecule's stability. The ADMET properties are also considered for the compound with the assistance of Swiss ADMET online tool.
17p dianmotminh02 03-05-2024 1 1 Download
-
Ebook "Quantum computational chemistry: Modelling and calculation for functional materials" is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules.
286p tracanhphuonghoa1007 22-04-2024 4 2 Download
-
Ebook "The DV-Xα molecularorbital calculation method" contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.
358p manmanthanhla0201 26-02-2024 2 1 Download
-
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 20 0 Download
-
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 Download
-
The current study describes the synthesis, electrochemical, computational, and photochemical properties of octa (3-hydroxypropylthio) substituted cobalt (II) (4), copper (II) (5), nickel (II) (6) and zinc(II) (7) phthalocyanine derivatives. These novel compounds were characterized by elemental analysis, 1H, 13C NMR, FT-IR, UV-Vis, and MS. The redox behaviors of these metallophthalocyanines were investigated by the cyclic voltammetric method.
27p tudichquannguyet 29-11-2021 8 1 Download
-
In this study, the adsorption configuration, adsorption energy of toxic gas molecules (CO, NO, CO2, NH3, and NO2) on B12 – borophene was investigated by first – principle calculations using three van der Waals correlation functionals: RevPBE-vdW, optPBE-vdW, and vdW-DF2.
65p closefriend03 13-10-2021 19 3 Download
-
Electronic structures of a series of three homodinuclear platinum(II), palladium(II) and gold(I) complexes featuring Janus-type benzoxazolin-2-ylidene bridges and N,N-diisopropyl benzimidazolin-2-ylidene auxiliary ligands have been investigated. The gas-phase molecular structures of all compounds were first optimized using B3PW91 functional and SDD/6-31G(d) combination of basis sets. The nature of their frontier orbitals were then examined.
8p kequaidan11 07-04-2021 8 1 Download
-
In this paper, I present first-principle calculations which are performed by using combination of DFT and NEGF methods to investigate the adsorption of CO2 and NH3 molecules on straight and U-shaped GNRs junctions. The density of state, molecular orbital, adsorption energy, transmission spectrum, and current-voltage characteristics were analyzed.
8p tamynhan6 14-09-2020 29 1 Download
-
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 Download
-
In search of new ways to improve catalyst design, the current research focused on using quantum mechanical descriptors to investigate the effect of proline as a catalyst for mechanism and rate of asymmetric aldol reaction. A plausible mechanism of reaction between acetone and 4-nitrobenzaldehyde in acetone medium was developed using highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies calculated via density functional theory (DFT) at the 6-31G⁄/ B3LYP level of theory.
9p trinhthamhodang1 14-11-2019 18 1 Download
-
Molecular orbital calculations (AM1 type) were performed on the geometry optimized structures of various farnesal isomers and methyl esters of farnesoic acids. It has been found that the major component, E, E-farnesal, of the sex-pheromone for the rice moth, Corcyra cephalonica Stainton is chemically the most exothermic and stable of all the farnesal isomers.
4p vitamix 19-02-2019 14 0 Download
-
AM1-type molecular orbital calculations were performed on the geometry-optimized structures of various 4-(1’, 5’ - dimethly -4’ - heptenylidene) -1- methylcyclohexene isomers. It was found that the major component (4Z, 4’E isomer) of the sex pheromone of Eurygoaster integriceps is very dissimilar in chemical composition to the other isomers, although the stabilities and heats of the formation characteristics are comparable.
5p vitamix 19-02-2019 18 1 Download
-
In this work, the detailed study on the mechanism, kinetics and thermochemistry of the isomerization of isocyanic is described. Theoretical study was carried out by ab initio molecular orbital theory based on the CCSD(T) and B3LYP/6-311++G(3df,2p) methods in conjunction with statistical theoretical kinetic Rice-Ramsperger-KasselMarcus (RRKM) Master equation calculations.
6p bautroibinhyen211 26-11-2018 36 2 Download
-
A benzothiazolium-derived colorimetric and fluorescent chemosensor (L) for detection of mercury ions has been prepared. The detection limits of the colorimetric and fluorescent method for mercury ions are 15.3 and 11.8 ppb, respectively, much lower than the reported chemosensors based on similar derivatives of benzothiazolium.
7p lamtan3547 04-11-2018 33 1 Download
-
Chapter 7 - Structure and synthesis of Alkenes. The goal in this chapter: Draw and name alkenes and cycloalkenes; given a molecular formula, calculate the number of double bonds and rings; explain how the stability of alkenes depends on their structures; show how alkenes can be synthesized by eliminations from alkyl halides and alcohols.
46p tangtuy02 11-03-2016 53 3 Download