2019
DOI: 10.1002/jcc.26023
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autoDIAS: a python tool for an automated distortion/interaction activation strain analysis

Abstract: The distortion/interaction activation strain (DIAS) analysis is a powerful tool for the investigation of energy barriers. However, setup and data analysis of such a calculation can be cumbersome and requires lengthy intervention of the user. We present autoDIAS, a python tool for the automated setup, performance, and data extraction of the DIAS analysis, including automated detection of fragments and relevant geometric parameters. © 2019 Wiley Periodicals, Inc.

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Cited by 39 publications
(37 citation statements)
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“…The ASM can be applied to all unimolecular and bimolecular reactions in both homogeneous and heterogeneous systems and has been used routinely by theoretical and experimental chemists [28][29][30][31][32][33][34][35][36][37][38][39][40][41][42] . We provide specific examples of the ASM being applied to understand inorganic, organic, and supramolecular chemistries, namely, the transition metal-mediated oxidative addition of C-X bonds in cross-coupling reactions, the reactivity of cycloalkynes in 1,3-dipolar cycloadditions, the reactivity of dihalogen-catalyzed Michael addition reactions, and the bonding mechanism in hydrogen-bonded systems.…”
Section: Applications Of the Methodsmentioning
confidence: 99%
“…The ASM can be applied to all unimolecular and bimolecular reactions in both homogeneous and heterogeneous systems and has been used routinely by theoretical and experimental chemists [28][29][30][31][32][33][34][35][36][37][38][39][40][41][42] . We provide specific examples of the ASM being applied to understand inorganic, organic, and supramolecular chemistries, namely, the transition metal-mediated oxidative addition of C-X bonds in cross-coupling reactions, the reactivity of cycloalkynes in 1,3-dipolar cycloadditions, the reactivity of dihalogen-catalyzed Michael addition reactions, and the bonding mechanism in hydrogen-bonded systems.…”
Section: Applications Of the Methodsmentioning
confidence: 99%
“…Frontier molecular orbitals were calculated on DFT-optimized structures at the HF level of theory with the 6-31G­(d) basis set and visualized with Multiwfn and VMD . Fragment distortion and interaction energies were calculated with autoDIAS at the ωB97X-D level of theory with the aug-cc-pVTZ basis set in the gas phase. Energy decomposition analyses were performed in ADF 2019.304 at the ωB97X-D3/TZ2P level of theory using PyFrag 2019 .…”
Section: Methodsmentioning
confidence: 99%
“…3b) using the autoDIAS software package. 39 This energy decomposition method was introduced independently by Houk…”
Section: Resultsmentioning
confidence: 99%