3D visualization of molecular structures in the MOGADOC database

作者：Vogt Natalja; Popov Evgeny; Rudert Rainer; Kramer Ruediger; Vogt Juergen^*

来源：Journal of Molecular Structure, 2010, 978(1-3): 201-204.

DOI：10.1016/j.molstruc.2010.02.006

• MOGADOC database
• Molecular structures
• 3D structure visualization
• Gas-phase electron diffraction
• Microwave spectroscopy

The MOGADOC database (Molecular Gas-Phase Documentation) is a powerful tool to retrieve information about compounds which have been studied in the gas-phase by electron diffraction, microwave spectroscopy and molecular radio astronomy. Presently the database contains over 34,500 bibliographic references (from the beginning of each method) for about 10,000 inorganic, organic and organometallic compounds and structural data (bond lengths, bond angles, dihedral angles, etc.) for about 7800 compounds. Most of the implemented molecular structures are given in a three-dimensional (3D) presentation. To create or edit and visualize the 3D images of molecules, new tools (special editor and Java-based 3D applet) were developed. Molecular structures in internal coordinates were converted to those in Cartesian coordinates.

• 出版日期2010-8-20