266
10 Databases with Information on Molecular Structure
with data determined by gas-phase electron diffraction and rotationally resolved
spectroscopy in the microwave, infrared, and ultraviolet region from the beginning
of each method. There is also a comprehensive monograph “Structure Data of Free
Polyatomic Molecules” in ten volumes (Graner et al. 1998, 1999, 2000, and 2003;
Hirota et al. 2006a, b, 2007a, b, 2014a, b) published by Springer-Verlag as a part of
the Landolt-Börnstein Series. It has also been implemented in the SpringerMaterials
database presently offered by Springer Nature. The recent update of this monograph
is published under the same title (Vogt and Vogt 2019).
10.2 The MOGADOC Database
This database was founded by Mez-Starck in the1970s at the University of Freiburg
(see biography by Kamp and Neumann 2010). Since the 1990s, it has been further
developed and extended by Vogt and Vogt (2003, 2004) and Vogt et al. (1999, 2003,
2010, 2015) at the University of Ulm. The database consists of two files, a bibliographic part (MGDLIT) and a compound data part (MGDCOM), which are linked to
each other. Each of the about 46,000 selected publications in the field of gas-phase
electron diffraction and high-resolution spectroscopy is presented by bibliographic
data and described by means of keywords selected from a hierarchically controlled
thesaurus with about 2000 items. The MGDCOM part contains about 11,000 structural datasets with internuclear distances, bond angles, dihedral and other angles for
inorganic, organic, and organometallic molecules studied in the gas phase.
The data retrieval is performed in a HTML-based search engine by means of
search masks shown in Figs. 10.1 and 10.2 for MGDLIT and MGDCOM parts,
respectively. The input boxes labeled by short descriptions are used for retrievals in
different search fields. For the combined search, the Boolean operators (“and”, “or”,
and “not”) can be applied between different search fields and within the input boxes
as well.
Substances can be retrieved by their identification data, such as
• Chemical names and synonyms.
• Sum formula in Hill system (Hill 1900).
• Chemical Abstracts Registry number.
• Elementary composition, etc.
(see search mask in Fig. 10.2).
The names of molecules in the database are usually the same as in the original
publications. Moreover, an attempt was made to follow the recommendations of
Chemical Abstracts and/or the rules of International Union of Pure and Applied
Chemistry (IUPAC). For example, besides trivial name thymine, this compound is
identified by names 5-methyl-1H-pyrimidine-2,4-dione and 5-methyl-2,4(1H,3H)pyrimidinedione.
According to Hill system, each sum formula starts with carbon and hydrogen (if
available) followed by remaining element symbols in alphabetical order, whereas for
10 Databases with Information on Molecular Structure
with data determined by gas-phase electron diffraction and rotationally resolved
spectroscopy in the microwave, infrared, and ultraviolet region from the beginning
of each method. There is also a comprehensive monograph “Structure Data of Free
Polyatomic Molecules” in ten volumes (Graner et al. 1998, 1999, 2000, and 2003;
Hirota et al. 2006a, b, 2007a, b, 2014a, b) published by Springer-Verlag as a part of
the Landolt-Börnstein Series. It has also been implemented in the SpringerMaterials
database presently offered by Springer Nature. The recent update of this monograph
is published under the same title (Vogt and Vogt 2019).
10.2 The MOGADOC Database
This database was founded by Mez-Starck in the1970s at the University of Freiburg
(see biography by Kamp and Neumann 2010). Since the 1990s, it has been further
developed and extended by Vogt and Vogt (2003, 2004) and Vogt et al. (1999, 2003,
2010, 2015) at the University of Ulm. The database consists of two files, a bibliographic part (MGDLIT) and a compound data part (MGDCOM), which are linked to
each other. Each of the about 46,000 selected publications in the field of gas-phase
electron diffraction and high-resolution spectroscopy is presented by bibliographic
data and described by means of keywords selected from a hierarchically controlled
thesaurus with about 2000 items. The MGDCOM part contains about 11,000 structural datasets with internuclear distances, bond angles, dihedral and other angles for
inorganic, organic, and organometallic molecules studied in the gas phase.
The data retrieval is performed in a HTML-based search engine by means of
search masks shown in Figs. 10.1 and 10.2 for MGDLIT and MGDCOM parts,
respectively. The input boxes labeled by short descriptions are used for retrievals in
different search fields. For the combined search, the Boolean operators (“and”, “or”,
and “not”) can be applied between different search fields and within the input boxes
as well.
Substances can be retrieved by their identification data, such as
• Chemical names and synonyms.
• Sum formula in Hill system (Hill 1900).
• Chemical Abstracts Registry number.
• Elementary composition, etc.
(see search mask in Fig. 10.2).
The names of molecules in the database are usually the same as in the original
publications. Moreover, an attempt was made to follow the recommendations of
Chemical Abstracts and/or the rules of International Union of Pure and Applied
Chemistry (IUPAC). For example, besides trivial name thymine, this compound is
identified by names 5-methyl-1H-pyrimidine-2,4-dione and 5-methyl-2,4(1H,3H)pyrimidinedione.
According to Hill system, each sum formula starts with carbon and hydrogen (if
available) followed by remaining element symbols in alphabetical order, whereas for