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Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane

preprint
revised on 02.10.2019, 03:12 and posted on 02.10.2019, 21:06 by Kridtin Chinsukserm, Wanutcha Lorpaiboon, Peerayar Teeraniramitr, Taweetham Limpanuparb

This article presents theoretical data on geometric and energetic features of halogenated compounds of cyclopropane (∆) and ethene (C=C), imine (C=N), methylphosphine (C=P), iminophosphine (N=P), diazene (N=N) and diphosphene (P=P). The data were obtained from ab initio geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.

Funding

Mahidol University International College

History

Email Address of Submitting Author

taweetham.lim@mahidol.edu

Institution

Mahidol University

Country

Thailand

ORCID For Submitting Author

0000-0002-8558-6199

Declaration of Conflict of Interest

The Authors declare that there is no conflict of interest

Version Notes

editing of the text in EZ Data.pdf

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