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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 and posted on 02.10.2019 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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