[Pi] π Backbonding in Carbonyl Complexes and Carbon–Oxygen Stretching Frequencies: A Molecular Modeling Exercise

Montgomery, Craig D.

doi:10.1021/ed084p102

Cited by 16 publications

(15 citation statements)

References 5 publications

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“…Instead, exposing students to DFT and its practical application to photophysics and photochemistry can provide meaningful learning experiences, such as gaining first-hand knowledge on electronic spectroscopy and chemical reactivity, and visualize abstract concepts or short-lived molecular species (e.g., molecular events and chemical entities), which typically remain elusive for the majority of students. Several articles in this journal have applied similar approaches for teaching various aspects of the chemistry of transition metal complexes. − Furthermore, computational chemistry is a powerful tool for students to interpret experimental data they collect in laboratory experiences, and simultaneously train them to handle computer-based research, nowadays a mandatory approach in many fields and work environments.…”

Section: Introductionmentioning

confidence: 99%

Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise

et al. 2015

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Among computational methods, DFT (density functional theory) and TD-DFT (time-dependent DFT) are widely used in research to describe, inter alia, the optical properties of transition metal complexes. Inorganic/physical chemistry courses for undergraduate students treat such methods, but quite often only from the theoretical point of view. In the calculation exercise herein described, students are guided step by step through the computational study of the photophysics and photochemistry of polypyridyl Ru(II) d6-metal complexes. In particular, by means of DFT and TD-DFT calculations, they are asked to examine and interpret a set of experimental data describing the absorption, emission, and photochemical behavior of three structurally related ruthenium complexes, namely, [Ru(bpy)3]2+ (1), [Ru(tpy)2]2+ (2), and [Ru(bpy)2(py)2]2+ (3). These complexes are particularly suitable for an educational purpose since they exhibit distinct optical and photochemical properties despite being structurally akin to each other. In the computational chemistry laboratory, the instructor progressively guides students through the preparation of DFT and TD-DFT inputs and the use of software for the analysis of output files, including visualization of optimized geometries, absorption spectra, orbitals, and spin density surfaces. The exercise covers training of students in several key concepts concerning the photophysics and photochemistry of transition metal complexes. These include Franck-Condon transitions and the role of 3MLCT (metal-to-ligand charge transfer) and 3MC (metal-centered or ligand-field) states in luminescence and ligand photodissociation processes. Notably, the mixed character of this exercise allows its integration with theoretical and experimental activities and the design of truly multidisciplinary courses

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Section: Introductionmentioning

confidence: 99%

Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise

et al. 2015

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“…In addition to the mandatory experiments, students are required to design an independent computational project in consultation with the instructor. They may choose an experiment that has already been published in this journal (e.g., refs − ), design a project that is relevant to research projects they have carried out in experimental groups, or explore technical aspects of first-principles calculations. This allows students to focus on topics that are interesting to them and is relevant to their diverse backgrounds.…”

Section: Laboratory Course Setupmentioning

confidence: 99%

The Computational Design of Two-Dimensional Materials

et al. 2019

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A computational laboratory experiment investigating molecular models for hexagonal boron–carbon–nitrogen sheets (h-BCN) was developed and employed in an upper-level undergraduate chemistry course. Students used the Avogadro user interface for molecular editing and the WebMO interface for the quantum computational workflow. Density functional theory calculations were carried out to compare the electronic structures, relative energies, and other properties of mono-, di-, and tetrameric h-BCN molecular models. Experimental precursor molecules and other analogous single-layer two-dimensional (2D) materials were studied as well. These computations exemplified how electronic properties such as the band gaps of potentially useful 2D materials can be finely tuned by varying chemical structure.

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“…Until recently, integration of computational chemistry into the undergraduate curriculum was almost prohibitively difficult due to both software and hardware concerns. There have been various implementations of computational chemistry in the undergraduate curriculum in recent years coinciding with the availability of more student-friendly software and the decreased cost of computing resources. − Given the heavy (and increasing) use of computational techniques in modern chemical research, it is critical to provide means for the effective introduction of this area to undergraduate students, along with examples of the authentic implementation of computational tools to support and enhance student learning in existing laboratory experiments. We present here a ready-to-implement introductory module appropriate for a sophomore organic chemistry laboratory course, along with an overview of how examples of computational chemistry have been integrated into each subsequent experiment.…”

Section: Introductionmentioning

confidence: 99%

Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum

Esselman

Hill

2016

J. Chem. Educ.

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Advances in software and hardware have promoted the use of computational chemistry in all branches of chemical research to probe important chemical concepts and to support experimentation. Consequently, it has become imperative that students in the modern undergraduate curriculum become adept at performing simple calculations using computational software, interpreting computational data, and applying computational data to explain chemical phenomena. We utilize computational chemistry in a high-enrollment (>1200 students/year), undergraduate organic chemistry laboratory course in a manner similar to that of organic chemistry researchers. We have employed WebMO as a webbased, easy-to-use, and free front-end interface for Gaussian09 that allows our students to complete ab initio and density functional theory (DFT) calculations throughout the curriculum. Rather than an isolated exposure to computational chemistry, our students use computational chemistry to obtain a deeper understanding of their experimental work throughout the entire semester. By integrating calculations into the curriculum, the focus moves away from performing the calculations to providing insight into chemical phenomena and understanding experimental results. We provide here both an overview of the introductory laboratory experiment and our integrated approach.

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[Pi] π Backbonding in Carbonyl Complexes and Carbon–Oxygen Stretching Frequencies: A Molecular Modeling Exercise

Cited by 16 publications

References 5 publications

Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise

Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise

The Computational Design of Two-Dimensional Materials

Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum

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