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2. A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex.

Author

Gonzalez, Megan E., Eckert, Juergen, Aquino, Adelia J. A., and Poirier, Bill

Subjects
*LIGANDS (Chemistry), *HYDROGEN, *COORDINATION compounds, *QUANTUM theory, *QUANTUM mechanics, *POTENTIAL energy surfaces, *GROUND state (Quantum mechanics), *EXCITED states
Abstract

Progress in the hydrogen fuel field requires a clear understanding and characterization of how materials of interest interact with hydrogen. Due to the inherently quantum mechanical nature of hydrogen nuclei, any theoretical studies of these systems must be treated quantum dynamically. One class of material that has been examined in this context are dihydrogen complexes. Since their discovery by Kubas in 1984, many such complexes have been studied both experimentally and theoretically. This particular study examines the rotational dynamics of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 complex, allowing for full motion in both the rotational degrees of freedom and treating the quantum dynamics (QD) explicitly. A "gas-phase" global potential energy surface is first constructed using density functional theory with the Becke, 3-parameter, Lee-Yang-Parr functional; this is followed by an exact QD calculation of the corresponding rotation/libration states. The results provide insight into the dynamical correlation of the two rotation angles as well as a comprehensive analysis of both ground- and excited-state librational tunneling splittings. The latter was computed to be 6.914 cm-1--in excellent agreement with the experimental value of 6.4 cm-1. This work represents the first full-dimensional ab initio exact QD calculation ever performed for dihydrogen ligand rotation in a coordination complex. [ABSTRACT FROM AUTHOR]

Published
2018
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5. Defining academic safety culture: A national study

Author

Gonzalez, Megan E., Pappas, Dimitri, Lee, Jaehoon, and Casadonte, Dominick J., Jr.

Subjects
Academic safety culture, Safety culture, Industry compared to academia, Factor analysis, Modeling academic safety culture
Abstract

In recent years, safety culture (the shared values, beliefs, attitudes, social and technical practices, policies, and perceptions of individuals in an organization that influence the opportunity for accidents to occur) has been identified as an important contributor in terms of lab safety as well as preventing and predicting accidents. By comparing multiple tools utilized throughout industry, we have identified 24 common critical factors involved in the development of safety cultures in industry. This study aims to apply 23 of these factors to academic research labs in a mixed methods approach in order to determine their impacts on an overall culture of academic laboratory safety and to help provide guidelines for the establishment of proactive safety cultures in chemistry. The mixed methods approach includes exploratory factor analysis, confirmatory factor analysis, multi-group confirmatory factor analysis, thematic analysis of covariance included in the confirmatory factor analysis, and thematic analysis of free responses. Results of all analyses will be used to identify the factors impacting academic safety culture, compare these factors to that of those identified in industry, create a model of academic safety culture and to create a definition of academic safety culture. To narrow the scope of this study, participants include non-undergraduate researchers, staff, and faculty who work in academic chemistry laboratories at doctoral universities in the United States that have achieved R1, R2, or R3 Carnegie Classification status. These departments should offer a doctoral degree in the five basic disciplines of chemistry - analytical, biochemistry, inorganic, organic, and physical chemistry.

Published
2019

6. A quantum dynamical study of the rotation of the Dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex

Author

Gonzalez, Megan E., Morales, Jorge A., Aquino, Adelia J. A., and Poirier, Bill

Subjects
Rotational dynamics, Quantum dynamics, Kubas complex
Abstract

Within the past few decades there has been a societal push towards cleaner energy and, more specifically, efficient and safe hydrogen fuel technologies. In order to progress in this avenue of research it is vital to have a clear understanding and characterization of how materials of interest interact with hydrogen. Due to the inherently quantum mechanical nature of hydrogen, any theoretical studies of these systems must be treated quantum dynamically. Many Kubas complexes have been studied both experimentally and theoretically since their discovery in 1984. This study examines the behavior of the hydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 Kubas complex, allowing two rotational degrees of freedom and quantum dynamic behavior. Our density functional theory (DFT) electronic structure calculations utilizing the B3LYP functional of the “gas-phase” molecule allows better insight into possible q–f correlation and a comprehensive look into librational ground state tunneling splittings. The success of this in-depth study indicates similar calculations can be done on similarly complex systems.

Published
2016

9. A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H) 2 (H 2 )(PEtPh 2 ) 3 coordination complex.

Author

Gonzalez ME, Eckert J, Aquino AJA, and Poirier B

Abstract

Progress in the hydrogen fuel field requires a clear understanding and characterization of how materials of interest interact with hydrogen. Due to the inherently quantum mechanical nature of hydrogen nuclei, any theoretical studies of these systems must be treated quantum dynamically. One class of material that has been examined in this context are dihydrogen complexes. Since their discovery by Kubas in 1984, many such complexes have been studied both experimentally and theoretically. This particular study examines the rotational dynamics of the dihydrogen ligand in the Fe(H) 2 (H 2 )(PEtPh 2 ) 3 complex, allowing for full motion in both the rotational degrees of freedom and treating the quantum dynamics (QD) explicitly. A "gas-phase" global potential energy surface is first constructed using density functional theory with the Becke, 3-parameter, Lee-Yang-Parr functional; this is followed by an exact QD calculation of the corresponding rotation/libration states. The results provide insight into the dynamical correlation of the two rotation angles as well as a comprehensive analysis of both ground- and excited-state librational tunneling splittings. The latter was computed to be 6.914 cm -1 -in excellent agreement with the experimental value of 6.4 cm -1 . This work represents the first full-dimensional ab initio exact QD calculation ever performed for dihydrogen ligand rotation in a coordination complex.

Published
2018
Full Text
View/download PDF

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