Molecular Orbital

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

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   Download

Ebook "Frontiers of quantum chemistry" is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics.

507p tracanhphuonghoa1007 22-04-2024 6 2   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 "π-Electron magnetism from molecules to magnetic materials" deal with organic molecule-based magnetic materials in which the unpaired spins of the building-block units are located on rc-orbitals conferring special characteristics that differentiate them from materials based on transition metal complexes. The first two chapters discuss the most representative examples of purely organic 3-D magnets as well as the through-space ferromagnetic interactions responsible of the bulk.

218p tracanhphuonghoa1007 22-04-2024 3 2   Download

Ebook "The role of degenerate states in chemistry (Advances in chemical physics, Volume 124)" provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. Volume 124 collects innovative papers on "Complex States of Simple Molecular Systems," "Electron Nuclear Dynamics," "Conical Intersections and the Spin-Orbit Interaction," and many more related topics.

812p coduathanh1122 27-03-2024 1 1   Download

Part 2 book "Fundamentals of quantum mechanics - For solid state electronics and optics" includes content: Multi-electron ions and the periodic table, interaction of atoms with electromagnetic radiation, simple molecular orbitals and crystalline structures, electronic properties of semiconductors and the p-n junction, the density matrix and the quantum mechanic Boltzmann equation.

99p muasambanhan08 01-03-2024 4 1   Download

Ebook "Non-linear dynamics and fundamental interactions (NATO science series)" contains the papers presented at the NATO Advanced Research Institute on "Non-Linear Dynamics and Fundamental Interactions" held in Tashkent, Uzbekistan, from Oct.10-16,2004. The main objective of the Workshop was to bring together people working in areas of Fundamental physics relating to Quantum Field Theory, Finite Temperature Field theory and their applications to problems in particle physics, phase transitions and overlap regions with the areas of Quantum Chaos.

345p manmanthanhla0201 26-02-2024 6 1   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

Ebook "Synthesis of heterocycles via cycloadditions II" present four selected contributions by well-known authors, each an authority in his field. The first chapter is devoted to the use of oximes in cycloadditions which leads to formation of isoxazolines and isoxazolidines and from there to synthesis of macrolides like amphotericin and of other natural products and bioactive molecules. Furthermore, 4+2 cycloadditions of nitrosoalkenes are also included.

222p manmanthanhla0201 27-02-2024 6 1   Download

Part 2 book " Fundamentals of quantum" includes content: Multi-electron ions and the periodic table; interaction of atoms with electromagnetic radiation; simple molecular orbitals and crystalline structures; electronic properties of semiconductors and the p-n junction; the density matrix and the quantum mechanic Boltzmann equation.

99p muasambanhan07 18-02-2024 2 1   Download

Ebook "Optical spectra of phthalocyanines and related compounds: A guide for beginners" displays how optical (absorption, emission, and magnetic circular dichroism) spectra of phthalocyanines and related macrocyclic dyes can be varied from their prototypical ones depending on conditions. As these compounds can be involved in colorful chemistry (which might be driven by impurities in solvents), their spectra behave like the sea-god Proteus in their mutability.

141p nhanphanguyet 28-01-2024 3 2   Download

Ebook "Bonding in electron-rich molecules: Qualitative valence-bond approach via increased-valence structures (Second edition)" was updated to include some of the recent developments, such as “increased-valence” structures for 3-electron-3-centre bonding, benzene, electron conduction and reaction mechanisms, spiral chain O4 polymers and recoupled-pair bonding.

328p lamquandat 28-12-2023 4 2   Download

Part 1 of ebook "Group theory: Application to the physics of condensed matter" has presents the following content: basic mathematics; basic mathematical background; representation theory and basic theorems; introductory application to quantum systems; splitting of atomic orbitals in a crystal potential; molecular systems; electronic states of molecules and directed valence; molecular vibrations, infrared, and raman activity; application to periodic lattices;...

240p dieptieuung 20-07-2023 7 3   Download

Photovoltaic energy sources are increasingly in demand due to the cost of petroleum fuels and concerns about carbon emissions. For this reason, it is important to determine the photovoltaic properties of the compounds that are thought to be suitable for these energy sources. Here, 1,1,2,3,4,5-Hexaphenyl-1H-silole (HPS) and 1,1,2,3,4,5-Hexaphenyl-1H-germole (HPG) compounds that are thought to have excellent photovoltaic properties, electronic and charge transport properties were investigated experimentally and theoretically.

13p lyhuyenthu 31-01-2023 2 2   Download

(BQ) Ebook Chemistry practical application: Part 2 presents the following content: Lanthanides and actinides, statistical thermodynamics, non-equilibrium thermodynamics, molecular orbital and valance bond, the solutions.

151p runordie7 30-08-2022 11 3   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 19 0   Download

The HOMO–LUMO gap of the nanocage does not change significantly upon urea adsorption, while the Fermi level is dramatically changed from −4.27 eV in the pristine nanocage to upper energies upon urea adsorption. The geometric structure, adsorption energy, solvation effect, charge transfer, and frequency analyses of the urea adsorption on the nanocage models showed that the urea molecule could be firmly adsorbed by the nanocage and the nanocage could be a potential efficient adsorbent for the adsorption of urea.

7p langthannam 29-12-2021 9 0   Download

A series of solution processable, wide band-gap host materials composed of carbazole and tetraphenylsilane groups were designed and synthesized. Their thermal, electrochemical, and photophysical properties were fully investigated. The introduction of bulky tetraphenylsilane and tert-butyl groups around the carbazole led to high glass transition temperatures (Tg) between 120 and 204◦C. The triplet energies (ET) of the synthesized materials were examined by low temperature (77 K) photoluminescence studies and determined as E T > 2.6 for all compounds.

24p langthannam 29-12-2021 7 0   Download

Molecular and electronic structures of a novel Al30O30 star-shaped alumina nanocage (SANC) were studied using the recently developed CAM-B3LYP density functional method. Comparison of the stretching vibrational modes of this compound with the corresponding modes related to an Al20O30 perfect cage and Al50O75 tubular alumina nanomaterials showed a shift to lower frequencies, while the bending modes moved to higher frequencies. The highest occupied molecular orbital (HOMO) of the SANC had 65% nonbonding character, whereas the lowest unoccupied molecular orbital (LUMO) was 72% antibonding.

11p langthannam 29-12-2021 9 1   Download