La préfecture interdit toute manifestation aux abords du bar identitaire, samediJean-michel Neugate
Une manifestation contre l’ouverture de La Citadelle, le controversé bar identitaire situé rue des Arts, est prévue samedi à Lille. Mais le préfet Michel Lalande a décidé, ce jeudi, d’interdire les rassemblements près de cet établissement. Les riverains s’inquiètent.
La préfecture interdit toute manifestation aux abords du bar identitaire, samediJean-michel Neugate
Une manifestation contre l’ouverture de La Citadelle, le controversé bar identitaire situé rue des Arts, est prévue samedi à Lille. Mais le préfet Michel Lalande a décidé, ce jeudi, d’interdire les rassemblements près de cet établissement. Les riverains s’inquiètent.
Můžete prožít šťastný život? Epideimie - také kolem vás všichni prskají akýchají? bydlení: Nevytvářejte sterilitu v interiéru, TAO - fáze sběru a ochrany - část II, Energie dní na týden od 31.10. 2016
Green Building Academy is the academic division of M/s Conserve Green Building & MEP Solutions, Doha, Qatar established to cater the academic needs of construction sector, especially in Green Buildings, MEP, Energy Efficiency etc.
Study of Substituent Effect on Properties of Platinum(II) Porphyrin Semicondu...UniversitasGadjahMada
Study of substituent effect on properties of platinum(II) porphyrin had been performed using the DFT method. The aim of the study is to investigate the effect of a substituent group on the electronic and optical properties of the platinum(II) porphyrin. Geometry optimization was conducted using DFT/B3LYP/LANL2DZ to obtain the molecular structure, electronic structure and energy profile. Band gap energy (Eg), the density of states (DOS), and UV-visible spectra are the semiconductor parameters to study. Computational results show that platinum(II) porphyrin and substituted platinum(II) porphyrin have properties of semiconductor based on Eg value, DOS, and UV-visible spectra. The results show that Mulliken partial charges of electron withdrawing substituents are higher than the electron donating substituents (CH3, OH, and NH2). Eg values of the complexes with respect to the substituents follow this order: NH2 < OH < NO2 < COOH < I < CH3 < Br < F < H, for DOSHOMO values, the order is CH3 < NO2 < I < OH < F < NH2 < COOH < Br < H and the maximum wavelength (λmax) for UV-visible adsorption spectra follows this order: NH2 > OH > COOH > NO2 > I > Br > CH3 > F > H. Molecules with smaller Eg and DOSHOMO values and higher λmax are considered as the most appropriate semiconductor materials. Our results show that Pt(II)P-NH2 has the smallest Eg and the highest λmax among other substituted platinum(II) porphyrin molecules. Therefore, Pt(II)P-NH2 are the most suitable semiconductor material based on the aforementioned criteria.
Computational Study on the Effect of Axial Ligation Upon the Electronic Struc...Roxana Kincses
Computational Study on the Effect of Axial Ligation Upon the
Electronic Structure of Copper (II) Porphyrinate
(CuTPPs = [5,10,15,20-tetrakis(N-methylpyridyl-4)porhinato]copper(II)tetratosylate))
- Electronic Structure with Different Axial Ligands
I am Ben R. I am a Physical Chemistry Exam Helper at liveexamhelper.com. I hold a Masters' Degree in Physical Chemistry, from the University of Denver, USA. I have been helping students with their exams for the past 8 years. You can hire me to take your exam in Chemistry. Visit liveexamhelper.com or email info@liveexamhelper.com. You can also call on +1 678 648 4277 for any assistance with the Physical Chemistry Exam.
Můžete prožít šťastný život? Epideimie - také kolem vás všichni prskají akýchají? bydlení: Nevytvářejte sterilitu v interiéru, TAO - fáze sběru a ochrany - část II, Energie dní na týden od 31.10. 2016
Green Building Academy is the academic division of M/s Conserve Green Building & MEP Solutions, Doha, Qatar established to cater the academic needs of construction sector, especially in Green Buildings, MEP, Energy Efficiency etc.
Study of Substituent Effect on Properties of Platinum(II) Porphyrin Semicondu...UniversitasGadjahMada
Study of substituent effect on properties of platinum(II) porphyrin had been performed using the DFT method. The aim of the study is to investigate the effect of a substituent group on the electronic and optical properties of the platinum(II) porphyrin. Geometry optimization was conducted using DFT/B3LYP/LANL2DZ to obtain the molecular structure, electronic structure and energy profile. Band gap energy (Eg), the density of states (DOS), and UV-visible spectra are the semiconductor parameters to study. Computational results show that platinum(II) porphyrin and substituted platinum(II) porphyrin have properties of semiconductor based on Eg value, DOS, and UV-visible spectra. The results show that Mulliken partial charges of electron withdrawing substituents are higher than the electron donating substituents (CH3, OH, and NH2). Eg values of the complexes with respect to the substituents follow this order: NH2 < OH < NO2 < COOH < I < CH3 < Br < F < H, for DOSHOMO values, the order is CH3 < NO2 < I < OH < F < NH2 < COOH < Br < H and the maximum wavelength (λmax) for UV-visible adsorption spectra follows this order: NH2 > OH > COOH > NO2 > I > Br > CH3 > F > H. Molecules with smaller Eg and DOSHOMO values and higher λmax are considered as the most appropriate semiconductor materials. Our results show that Pt(II)P-NH2 has the smallest Eg and the highest λmax among other substituted platinum(II) porphyrin molecules. Therefore, Pt(II)P-NH2 are the most suitable semiconductor material based on the aforementioned criteria.
Computational Study on the Effect of Axial Ligation Upon the Electronic Struc...Roxana Kincses
Computational Study on the Effect of Axial Ligation Upon the
Electronic Structure of Copper (II) Porphyrinate
(CuTPPs = [5,10,15,20-tetrakis(N-methylpyridyl-4)porhinato]copper(II)tetratosylate))
- Electronic Structure with Different Axial Ligands
I am Ben R. I am a Physical Chemistry Exam Helper at liveexamhelper.com. I hold a Masters' Degree in Physical Chemistry, from the University of Denver, USA. I have been helping students with their exams for the past 8 years. You can hire me to take your exam in Chemistry. Visit liveexamhelper.com or email info@liveexamhelper.com. You can also call on +1 678 648 4277 for any assistance with the Physical Chemistry Exam.
A Study on Atomic Spectroscopic Term Symbols for Nonequivalent Electrons of (...IJERA Editor
Electronic and magnetic properties of the inorganic molecules and complexes can be understood very well by using the term symbols. Term symbols are a shorthand method used to describe the energy, angular momentum, and spin multiplicity of an atom / ion in any particular electronic state. The Russell-Saunders atomic term symbols provide the information about spectral and magnetic properties of an atom or ion. The atomic terms have been determined for nonequivalent electrons of(n-1)d 1 s 1 p 1 configuration using Russell-Saunders coupling scheme.The total number of microstates computed for the non-equivalent electrons of (n-1)d 1 s 1 p 1 configuration are found to be 120. Among the microstates, two types of atomic terms have been determined namely, quartet (3-types) and doublet (6-types). The ground state term found for this configuration is quartet 4 F with the lower energy state as 4 F2
Plasmon-Polaritons And Their Use In Optical Sub-Wavelength. Event Of Copper A...ijrap
The work undertaken in this article concerns the description of the propagation modes of an incident
electromagnetic wave of wavelength λ (the visible spectrum) to its interaction with a structure typical metal
/ dielectric. The study of this interaction process is the measurement of features that are four parameters
associated with longitudinal modes propagating interface. A comparative study between two structures
silver and copper has been established. The characteristic parameters whose behavior is studied in the
visible spectrum are the propagation length, and the length of penetration in rural and dielectric material.
The typical structure of Kretschmann-Raether being used for the diagnosis of structure, analytical study
shows that copper can be used as a guide for photonic transmission. The direction of propagation, the
electromagnetic field associated with the interface modes present evanescent spatial coherence with which
the behavior is justified by a study of the near field. For this, we have given some results on the density of
states of plasmonic modes on a copper-air interface.
Plasmon-Polaritons And Their Use In Optical Sub-Wavelength. Event Of Copper A...ijrap
The work undertaken in this article concerns the description of the propagation modes of an incident
electromagnetic wave of wavelength λ (the visible spectrum) to its interaction with a structure typical metal
/ dielectric. The study of this interaction process is the measurement of features that are four parameters
associated with longitudinal modes propagating interface. A comparative study between two structures
silver and copper has been established. The characteristic parameters whose behavior is studied in the
visible spectrum are the propagation length, and the length of penetration in rural and dielectric material.
The typical structure of Kretschmann-Raether being used for the diagnosis of structure, analytical study
shows that copper can be used as a guide for photonic transmission. The direction of propagation, the
electromagnetic field associated with the interface modes present evanescent spatial coherence with which
the behavior is justified by a study of the near field. For this, we have given some results on the density of
states of plasmonic modes on a copper-air interface
Plasmon-Polaritons And Their Use In Optical Sub-Wavelength. Event Of Copper A...ijrap
The work undertaken in this article concerns the description of the propagation modes of an incident
electromagnetic wave of wavelength λ (the visible spectrum) to its interaction with a structure typical metal
/ dielectric. The study of this interaction process is the measurement of features that are four parameters
associated with longitudinal modes propagating interface. A comparative study between two structures
silver and copper has been established. The characteristic parameters whose behavior is studied in the
visible spectrum are the propagation length, and the length of penetration in rural and dielectric material.
The typical structure of Kretschmann-Raether being used for the diagnosis of structure, analytical study
shows that copper can be used as a guide for photonic transmission. The direction of propagation, the
electromagnetic field associated with the interface modes present evanescent spatial coherence with which
the behavior is justified by a study of the near field. For this, we have given some results on the density of
states of plasmonic modes on a copper-air interface.
The IOSR Journal of Pharmacy (IOSRPHR) is an open access online & offline peer reviewed international journal, which publishes innovative research papers, reviews, mini-reviews, short communications and notes dealing with Pharmaceutical Sciences( Pharmaceutical Technology, Pharmaceutics, Biopharmaceutics, Pharmacokinetics, Pharmaceutical/Medicinal Chemistry, Computational Chemistry and Molecular Drug Design, Pharmacognosy & Phytochemistry, Pharmacology, Pharmaceutical Analysis, Pharmacy Practice, Clinical and Hospital Pharmacy, Cell Biology, Genomics and Proteomics, Pharmacogenomics, Bioinformatics and Biotechnology of Pharmaceutical Interest........more details on Aim & Scope).
All manuscripts are subject to rapid peer review. Those of high quality (not previously published and not under consideration for publication in another journal) will be published without delay.
CHE3063 Organometallic Chemistry, Molecular Symmetry and InorgJinElias52
CHE3063 Organometallic Chemistry, Molecular Symmetry and Inorganic Electronics
Coursework Questions 2021-22
Deadline: 7th December 2021 submit to SurreyLearn assignments folder
Note that some of these questions are formative (F), meaning that you may complete them and ask
for quick feedback from Dr Turner or Dr Riddlestone. The summative (S) questions will be used to
determine your mark for this coursework.
The following abbreviations are used
Cy = cyclohexyl, Et = ethyl, Ph = phenyl, Me = methyl, bipy = 2,2'-bipyridine, Cp = cyclopentadienyl
Formative Questions
F1. Determine the metal valence electron count for each of the following compounds.
(i) [(5-Cp)Rh(2-C2H4)(PMe3)]
(ii) [TiCl2(5- Cp)]
(iii) [(3-C3H5)2Rh(2-Cl)2Rh(3-C3H5)2]
(iv) [Rh(Cl)(H)2(2-C2H4)(PPh3)2]
(v) [Ir(H2)2(H)2(PCy3)]+
(vi) [(5- Cp)Co(Me)(PMe3)2]+
[Formative, Dr Turner]
F2. Using symmetry arguments, show if and how vibrational spectroscopy can be used to
distinguish between pure geometric isomers of [Cr(PMe3)4(CO)2]. Would you be able to
recognise a mixture of isomers from vibrational spectroscopy?
[Formative, Dr Turner]
F3. The hydroformylation of 1-butene can be catalysed by [RhH(CO)(PPh3)3] and results in the
formation of major and minor products. Draw the structures of both products and construct
a catalytic cycle for the formation of the major product. Why are both linear and branched
products both formed in this reaction?
[Formative, Dr Riddlestone]
Summative Questions
S1. At 30°C the 1H-NMR spectrum of [Fe(CO)2(Cp)2] shows two peaks, one of which is at 5.6
ppm. At -55°C the spectrum shows 3 peaks at 4, 5.6 and 6.5 ppm with relative intensity
4:5:1, respectively. Further cooling results in the broad peak at 4 ppm splitting into two
equally intense multiplets. Fully explain this data and sketch the structure of the compound.
[6]
S2. Explain all the factors that could affect the carbonyl stretching frequency in the generalized
compound [MwLx(CO)y]z. M is a metal atom or ion; L represents non-carbonyl ligands; y is at
least 1, w and x are positive integers, z is a positive or negative integer.
[8]
S3. The following table lists the vibrational bands for an isomer of N2F2.
Band position (cm-1)
infra-red spectrum
Band position (cm-1)
Raman spectrum
360 592
421 1010
989 1636
(i) Show how a simple calculation can determine the total number of vibrational bands.
Fully explain the origin of the method that you use.
[3]
(ii) Which isomer of N2F2 is characterized by the data above? Explain a method to
determine your answer without having to do any calculations.
[3]
(iii) For the isomer, chosen in part (ii), determine the irreducible representations for the
normal vibrational modes. Determine which of the irreducible representations are
observable in Raman and IR spectroscopies. Explain your reasoning.
[9]
(iv) One of the vibrations, listed in the table, is the s ...
EVALUATING STRUCTURAL, OPTICAL & ELECTRICAL CHARACTERIZATION OF ZINC CHALCOGE...Editor IJCATR
To evaluate the structural, optical & electrical properties of the zinc chalcogenides (ZnO, ZnS, ZnSe & ZnTe), the Full
Potential Linearized – Augumented Plane Wave plus Local Orbits (FP – LAPW+lo) method. For the purpose of exchange-correlation
energy (Exc) determination in Kohn–Sham calculation, the standard local density approximation (LDA) formalism has been utilized.
Murnaghan’s equation of state (EOS) has been used for volume optimization by minimizing the total energy with respect to the unit
cell volume. With the result of electronic density of states (DOS), the structural, optical and electrical properties of Zinc chalcogenides
have been calculated. The second derivative of energy, as a function of lattice strain has been successfully used to estimate the elastic
constants of these binary compounds. The results are in good agreement with other theoretical calculations as well as available
experimental data.
Biological screening of herbal drugs: Introduction and Need for
Phyto-Pharmacological Screening, New Strategies for evaluating
Natural Products, In vitro evaluation techniques for Antioxidants, Antimicrobial and Anticancer drugs. In vivo evaluation techniques
for Anti-inflammatory, Antiulcer, Anticancer, Wound healing, Antidiabetic, Hepatoprotective, Cardio protective, Diuretics and
Antifertility, Toxicity studies as per OECD guidelines
Operation “Blue Star” is the only event in the history of Independent India where the state went into war with its own people. Even after about 40 years it is not clear if it was culmination of states anger over people of the region, a political game of power or start of dictatorial chapter in the democratic setup.
The people of Punjab felt alienated from main stream due to denial of their just demands during a long democratic struggle since independence. As it happen all over the word, it led to militant struggle with great loss of lives of military, police and civilian personnel. Killing of Indira Gandhi and massacre of innocent Sikhs in Delhi and other India cities was also associated with this movement.
Read| The latest issue of The Challenger is here! We are thrilled to announce that our school paper has qualified for the NATIONAL SCHOOLS PRESS CONFERENCE (NSPC) 2024. Thank you for your unwavering support and trust. Dive into the stories that made us stand out!
A Strategic Approach: GenAI in EducationPeter Windle
Artificial Intelligence (AI) technologies such as Generative AI, Image Generators and Large Language Models have had a dramatic impact on teaching, learning and assessment over the past 18 months. The most immediate threat AI posed was to Academic Integrity with Higher Education Institutes (HEIs) focusing their efforts on combating the use of GenAI in assessment. Guidelines were developed for staff and students, policies put in place too. Innovative educators have forged paths in the use of Generative AI for teaching, learning and assessments leading to pockets of transformation springing up across HEIs, often with little or no top-down guidance, support or direction.
This Gasta posits a strategic approach to integrating AI into HEIs to prepare staff, students and the curriculum for an evolving world and workplace. We will highlight the advantages of working with these technologies beyond the realm of teaching, learning and assessment by considering prompt engineering skills, industry impact, curriculum changes, and the need for staff upskilling. In contrast, not engaging strategically with Generative AI poses risks, including falling behind peers, missed opportunities and failing to ensure our graduates remain employable. The rapid evolution of AI technologies necessitates a proactive and strategic approach if we are to remain relevant.
Francesca Gottschalk - How can education support child empowerment.pptxEduSkills OECD
Francesca Gottschalk from the OECD’s Centre for Educational Research and Innovation presents at the Ask an Expert Webinar: How can education support child empowerment?
Safalta Digital marketing institute in Noida, provide complete applications that encompass a huge range of virtual advertising and marketing additives, which includes search engine optimization, virtual communication advertising, pay-per-click on marketing, content material advertising, internet analytics, and greater. These university courses are designed for students who possess a comprehensive understanding of virtual marketing strategies and attributes.Safalta Digital Marketing Institute in Noida is a first choice for young individuals or students who are looking to start their careers in the field of digital advertising. The institute gives specialized courses designed and certification.
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Pride Month Slides 2024 David Douglas School District
Density functional theory calculations on Ruthenium polypyridyl complexes incorporating 1,2,4-triazole
1. Density functional theory calculations on Ruthenium polypyridyl complexes incorporating 1,2,4-triazole Ever since the first report on the pyrazine (pz) bridged dinuclear ruthenium complex [(Ru(NH 3 ) 5 ) 2 pz)] 5+ , 2 , by Creutz and Taube [2], pyrazine-bridged multinuclear complexes have received considerable attention. The degree of electronic interaction between the two metal centres has been extensively studied, particularly in the mixed valence Ru II -Ru III complex. Bridging ligands incorporating 1,2,4-triazole are particularly interesting in this respect, as the electronic interaction can be tuned by the degree of protonation [3]. This poster describes electronic structure calculations on the deprotonated, 1 , and protonated, H 2 1 , forms of the Creutz-Taube analogue shown in Figure 1. Density functional theory (DFT) calculations were carried out with Gaussian 03W using the B3LYP functional and the LanL2DZ basis set. This basis set uses an effective core potential for the core electrons of Ru. References: [1] GaussSum 0.8, O’Boyle, N.M. and Vos, J.G., Dublin City University, 2004 . http://gausssum.sourceforge.net [2] Creutz, C. and Taube, H., J. Am. Chem. Soc. , 1969 , 91 , 3988 . [3] Di Pietro, C., Serroni, S., Campagna, S., Gandolfi, M.T., Ballardini, R., Fanni, S., Browne, W.R. and Vos, J.G., Inorg. Chem. , 2002 , 41 , 2871-2878. Noel M. O’Boyle, Johannes G. Vos National Centre for Sensor Research, School of Chemical Sciences, Dublin City University, Dublin 9, Ireland. Figure 1 — The structure of [(Ru(bpy) 2 ) 2 (Metrz) 2 pz)] + , 1 , an analogue of the Creutz-Taube ion, 2 . Each triazole can be protonated, which allows control of the electronic interaction between the two metal centres. [(Ru(bpy) 2 ) 2 (Metrz) 2 pz)] 2+ , 1 Creutz-Taube ion, [(Ru(NH 3 ) 5 ) 2 pz)] 5+ , 2 Figure 2 — The structure of the Creutz-Taube ion [2]. Figure 3 — Molecular orbital energy levels and Partial Density of States (PDOS) spectra for 1 and H 2 1 . The various moieties are shown in Figure 4. Figure 4 — The diagram shows the group names used to create the Partial Density of States (PDOS) spectra in Figure 3. Figure 5 — The calculated UV-Vis spectra of 1 (left) and H 2 1 (right) are shown, along with electron density difference maps (EDDMs) corresponding to the electronic transitions with the largest oscillator strength. The Partial Density of States spectra in Figure 3 show that the highest occupied molecular orbitals (HOMOs) of 1 are Ru - and Metrz -based and the lowest unoccupied molecular orbitals (LUMOs) are based on the bipyridines and pz (see Figure 4). In contrast, the HOMOs of H 2 1 are completely Ru -based and the LUMOs are mainly based on pz . The calculated UV-Vis spectrum (Figure 5) agrees with this ground state data. For 1 , the lowest energy band corresponds to a transfer of electron density from the Ru centres to orthobpy and pz . For H 2 1 the lowest energy band corresponds to a transfer of electron density from the Ru centres to pz . Partial Density of States (PDOS) spectra, UV-Vis spectra and electron density differences maps (EDDMs) were created using GaussSum [1]. H 2 1 1
Editor's Notes
Details: The 35 lowest energy singlet electronic transitions of 1 (left) and H 2 1 (right) were calculated. GaussSum [1] was used to convolute the UV-Vis spectrum. Electronic density difference maps (EDDMs) are shown above each spectrum. These show the change in electron density associated with the transitions of largest oscillator strength: red indicates a decrease in electron density, while green indicates an increase. The EDDMs were prepared using GaussSum. Details: Partial Density of States (PDOS) spectra graphically show the contribution to the frontier orbitals of various moieties of the molecule (see Figure 4). Fractional contributions were calculated by GaussSum [1] using Mulliken Population Analysis. The spectra were created by GaussSum by convolution using Gaussian curves of FWHM of 0.3eV and height equal to the fractional contribution.