Halocarbons 1: Methane Derivatives

Published

October 1, 2000

Author(s)

Arno D. Laesecke

Abstract

This poster (47 in x 30 in) shows ab initio computed structures of the chlorine and/or fluorine derivatives of methane. Some of these compounds are working fluids (ozone depleting and alternative) in refrigeration and air conditioning equipment. Others are used as precursors in syntheses, as solvents, and in medical applications like anesthesia, blood substitutes, and preservation. The molecules are rendered in terms of two isoelectron density surfaces and their associated electrostatic potentials. This visualization gives not only an impression of molecular size and shape, but also of the charge distribution in these mostly quite polar compounds. This is a considerably more detailed view of molecular structure than conventional ball-and-stick or space-filled models. The poster includes a brief text entitled Our Evolving View of Molecular Structure which explains the molecular structures and the underlying computational chemistry methods.

Citation

Special Publication (NIST SP) - 954

Report Number

954

NIST Pub Series

Special Publication (NIST SP)

Pub Type

NIST Pubs

Download Paper

https://doi.org/10.6028/NIST.SP.954

Keywords

ab initio calculations, computational chemistry, electron density distribution, electrostatic potential, halocarbons, molecular structure, refrigerants, visualization

Citation

Laesecke, A. (2000), Halocarbons 1: Methane Derivatives, Special Publication (NIST SP), National Institute of Standards and Technology, Gaithersburg, MD, [online], https://doi.org/10.6028/NIST.SP.954 (Accessed July 21, 2024)