In silico geometric and energetic data of all possible simple rotamers made of non-metal elements

Limpanuparb, Taweetham; Datta, Sopanant; Chinsukserm, Kridtin; Teeraniramitr, Peerayar

doi:10.1016/j.dib.2020.105442

Cited by 9 publications

(15 citation statements)

References 15 publications

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“…We extended our exhaustive combinatorial investigation approach [58][59][60] to all members of the three classes of compounds. The Becke three-parameter hybrid functional combined with the Lee-Yang-Parr correlation functional (B3LYP), the most popular variation of DFT, was selected for this work.…”

Section: Methodsmentioning

confidence: 99%

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis

Datta

Limpanuparb

2020

Molecules

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All the possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs), and biphenyls (PCBs) were studied by the quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p), and MP2/cc-pVTZ. The calculated stabilities and structures of these compounds were compared with the available data on their abundance and toxicity. Prediction models for trends in energy and planarity among these congeners were proposed. The results discussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.

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Section: Methodsmentioning

confidence: 99%

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis

Datta

Limpanuparb

2020

Molecules

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“…We extended our exhaustive combinatorial investigation approach [58][59][60] to all members of the three classes of compounds. Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional (B3LYP), the most popular variation of DFT was selected for this work.…”

Section: Methodsmentioning

confidence: 99%

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls

Datta¹,

Limpanuparb²

2020

Preprint

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All possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs) and biphenyls (PCBs) were studied by quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p) and MP2/cc-pVTZ. Calculated stabilities and structures of these compounds were compared with available data on their abundance and toxicity. Prediction models for trends in energy and planarity among congeners were proposed. Results discussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.

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“…Render a molecule in space filling model. Apply force field to molecules and use Bent’s rule to explain deviation from the expected bond angle of ~ 109.5° in ammonia and water and slight difference in C-H bond length in methane and halomethanes [ 51 ].…”

Section: Main Textmentioning

confidence: 99%

A virtual alternative to molecular model sets: a beginners’ guide to constructing and visualizing molecules in open-source molecular graphics software

Phankingthongkum

Limpanuparb

2021

BMC Res Notes

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Objective The application of molecular graphics software as a simple and free alternative to molecular model sets for introductory-level chemistry learners is presented. Results Based on either Avogadro or IQmol, we proposed four sets of tasks for students, building basic molecular geometries, visualizing orbitals and densities, predicting polarity of molecules and matching 3D structures with bond-line structures. These topics are typically covered in general chemistry for first-year undergraduate students. Detailed step-by-step procedures are provided for all tasks for both programs so that instructors and students can adopt one of the two programs in their teaching and learning as an alternative to molecular model sets.

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In silico geometric and energetic data of all possible simple rotamers made of non-metal elements

Cited by 9 publications

References 15 publications

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls

A virtual alternative to molecular model sets: a beginners’ guide to constructing and visualizing molecules in open-source molecular graphics software

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