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MOF Applications

Before launching into a detailed discussion of searching for individual categories of inorganic compounds, a few definitions and general comments about CAS conventions are in order, especially regarding molecular formulas. CAS assigns every compound to one or more categories, called Class Identifiers. These Class Identifiers underlie many of the refine limit features in SciFinder, inform correct search strategies, and are used as the underlying structure for this article.

Table 1 lists the official classes used by CAS to categorize inorganic substances, excepting coordination compounds, and provides the number of substances assigned to each class. Many inorganic compounds are treated by CAS as multicomponent substances with no attempt to describe the overall structure of the material as a whole. Instead, as far as possible, a composition table lists each component, its structure, component ratio or weight percent, and, possibly the CAS Registry Number for the component.

The exact format of this table varies depending on the class of the compound, as assigned by CAS. Multicomponent Substances include many salts, hydrates, addition compounds, mixtures, alloys, many minerals, and intermetallic compounds. They are any substance containing dot-disconnect molecular formulas, where each component with a known structure has its own connection table, i.

The component structures give no indication as to how the components are bonded together. Molecular formula conventions for multicomponent substances are discussed in the next subsection. There is a fine distinction between Tabular Inorganic Substances and multicomponent inorganic substances. Not all multicomponent inorganic substances are tabular inorganics.

However, all tabular inorganics are multicomponent. Alloys are an example of multicomponent substances that are not formally classed by CAS as Tabular Inorganics. This distinction will become apparent as each class of compounds is discussed. To retrieve the base element, simply search the element name on the Substance Identifier query screen. To retrieve the element with all its ions and isotopes, enter the element symbol on the Molecular Formula query screen. This result set can then be limited to all isotopes of the element using the 'Refine By: Isotope-Containing' feature.

The only way to search for a specific isotope is to enter the precise CAS index name in the Substance Identifier query screen. All ions of the isotope will also be retrieved. Searching for elemental ions requires special limiters. First, one draws the element and attaches the desired charges in the Structure Editor window. To avoid false drops, the searcher must specify Exact Search and check both the Show Precision Analysis and the Single Component boxes. In the pop-up Precision Candidates window, check the Conventional Exact box. These results can also be limited to isotope-containing species.

The only exceptions known to this author are the allotropes of carbon allotropes such as graphite, diamond, and chaoite. The allotropic form is generally specified as a text term text modifier immediately following the registry number as shown in this index entry from a CAPLUS Chemical Abstracts record where is the registry number for elemental phosphorus:. To assure complete retrieval, one should perform two independent keyword-based searches, save the results, and combine them using "Combine Answer Sets' feature.

At the time this search was run, the first approach yielded 1, hits and the second yielded 3, hits. Combining the sets Boolean Or created a master set of 3, hits. This particular example only added one hit to the text search of 'red phosphorus' so it does not demonstrate the usual value of trying multiple approaches. However, what if that one extra hit was the key item that answered the original question? In addition, if a searcher had tried only the first approach based on an inspection of index terms, 1, likely relevant articles would have been missed.

Searching for simple ionic species e. If one wants only the base sulfate ion, one can search for 'sulfate ion' on the Substance Identifier query screen. Assuming one has exactly matched the CA Index Name or synonym, a single hit will be retrieved. To retrieve all forms of the sulfate ion, first one draws the ion with the correct bonding and attaches the two negative charges to the appropriate oxygen atoms in the Structure Editor window.

To avoid false drops, the searcher must specify Exact Search, and check both the Show Precision Analysis and the Single Component boxes. The results include hydrates. These results can also be limited Refine By to isotope-containing species. It is easy to forget that these simple ion registry numbers usually have a large number of references associated with them.

The base sulfate ion substance record [] has over 34, literature references. A searcher should consider including these ionic species registry numbers in their search query. CAS often indexes literature references only to the ion if that is the central focus of a given article, even if the original source of that ion was a common salt like sodium sulfate. Hence, many searches for sodium sulfate should likely use the sulfate ion CASRN, if the researcher's focus is on the sulfate portion of the salt.

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Retrieval of elementary particles is straightforward. Simply enter the name of the particle in the 'Explore Substances: Substance Identifier' query screen. Below is the Registry record for top quark:. Note that the sample Registry records provided in this article do not have the bolded field tags except for the CAS Registry Number. Although the goal of keeping SciFinder simple is commendable, this is a case of oversimplification. Adding these field tags to the SciFinder substance display should be a priority for SciFinder programmers. Salts are a generic class of compounds that can be considered to be formed by the replacement of hydrogen s in the acidic function of acids by a metal or its equivalent e.

Stretching this definition to include water, simple hydroxides are also considered in this section since the search techniques are essentially the same. By CAS convention, many salts are considered multicomponent substances, but are not tabular inorganics. Note that some materials that a searcher might consider a salt will actually be classed as a tabular inorganic Section VII , should they fit that definition.

In addition to a molecular formula which follows the strict Hill convention, salts may have a line formula following the CA Index Name in parenthesis that follows more common conventions e. Line formulas are often used for resolving ambiguity where two or more inorganic substances have the same base CA Index Name STN International , p. These formulas are not posted to i. They are nomenclature terms that are searchable in SciFinder via the Substance Identifier query screen, provided the term retrieves less than records. The line formulas are posted both as a complete unit, and if the line formula contains punctuation dot-disconnect , as individual segments created by the removal of punctuation.

Searching for NaCl as a substance identifier fails because there are more than records with this fragment. Unfortunately, SciFinder simply returns zero hits with no further explanation at this point in time. Simple ionic salts can readily be searched by common name, line formula, or the molecular formula in Hill Convention order strict alphabetical. For MF queries, proper capitalization and spaces between elements will remove ambiguities e. However, the system automatically detects any ambiguities and asks the user to revise the query. A name search will miss any slight variation of the substance including isotopes and mineral forms.

SciFinder will usually reorder query MF not conforming to the Hill convention and retrieve the desired compound s. However, it is best to know and follow the CAS conventions to assure proper retrieval, especially as one deals with more complicated cases, such as, multicomponent substances. Dot-disconnect formulas are never used for these simple ionic salts. Compounds with multiple anions that are single elements, hydroxyl ions, or cyanide ions are still treated as a single component substance. CAS actually classifies this substance as a coordination compound, but it can be searched as if it were a simple ionic salt.

This is a great example of why searchers are advised to find a simple, common analog of desired target compounds to double check any assumptions about how CAS registers the substance. Compounds with multiple metal cations typically have a dot-disconnect formula. Searching the line formula 'Fe OH 3 ' as a Substance Identifier will also retrieve all multicomponent substance containing this species. More complex hydroxides and similar materials, such as iron hydroxide Fe 2 OH 5 [], are treated as tabular inorganics and are assigned only the molecular formula 'Fe.

Salts derived from oxygen-containing acids are treated as multicomponent substances represented by dot-disconnect MF with the acidic hydrogens retained in the formula. This convention has often caused confusion in molecular formula searching since even a simple compound like sodium sulfate [] is assigned the CAS MF 'H 2 O 4 S. Note the period after the S. This is the all important 'dot' in the dot-disconnect formula.

The reason for this goes back to the earliest days of the Registry System in the mids. Print indexes were still the only means of access to Chemical Abstracts. This convention permitted all the salts of sulfuric acid to appear in one place in the Chemical Substance Index. Molecular formula searching in SciFinder is an exact search. Cu' [] will not pick up any of the hydrates. If one wants a specific hydrate with a fairly simple name, say, sodium chromate tetrahydrate [], one can simply search for that name on the Substance Identifier query screen. If this fails or one is uncertain which hydrates, if any, exist, one must resort to either a MF or a structure search.

All hydrates receive a dot-disconnect formula. Provided that one adheres to the Hill convention and ordering of components, this molecular formula can be searched directly. However, if nomenclature and MF searching fails or the searcher wants to retrieve all known hydrates of a base salt, one must resort to an exact structure search combined with several limiters to eliminate most of the false drops. To retrieve all hydrates in SciFinder, one draws in each component structure as an individual fragment, even if that fragment is a single atom. Remember that dot-disconnect compounds only have structures for each isolated component.

For example, to retrieve all hydrates of copper I or II sulfates one must:. At the time this search was run by the author, it retrieved 40 hits. The set retrieves all copper sulfate hydrates including number of mineral forms and the generic copper sulfate hydrate CA MF 'Cu. The false drops were fifteen copper hydroxide sulfate hydrates since even doing an exact search did not distinguish between the hydroxyl group and the water molecule. Though this technique is successful, it is admittedly convoluted and counterintuitive. In particular, checking the Single Component box is counterintuitive since hydrates have a dot-disconnect molecular formula and display as individual component structures.

It was only by trial-and-error that the author discovered that this particular strategy eliminates most false drops whereas other strategies do not.

Lc-1 Atomic Structure - Introduction of Atom - Inorganic Chemistry - year,by- Prahalad Sir

This is an area that SciFinder programmers should reexamine in order to simplify the search process. Salts of cations with multiple valences have a substance record for each valence state e. These "generic" records should not be ignored. These unspecified ratio compounds are treated as tabular inorganics which means the MF is a dot-disconnect 'Fe. H O' with structures only for the isolated components.

Contrast this to the record for ferric hydroxide which, as shown in Section III. This example illustrates that non-metallic anion species are often treated as a group rather than individual atoms, even for tabular organics. To retrieve the unspecified Fe x OH x , one must search the dot-disconnect formula 'Fe. H O' Note there is no dot between the H and O atoms. This search retrieves eight compounds; the target compound plus seven iron hydroxides ranging from iron atoms and hydroxyl groups.

It is extremely important to remember that "generic" records may exist when searching for almost any compound in the Registry System. The Registry System was created to index the chemical literature. CAS indexers can only be as specific as the original reference is in describing the compound. To use an example for the organic field, there are four records for dichlorobenzene; 1,2-; 1,3-; and 1,4- isomers and one for unspecified mixtures of the three isomers, CA Index Name 'Dichlorobenzene' []. Nearly 2, literature references are linked to this generic record where the original document simply referred to "dichlorobenzene" or used an indeterminate mixed isomer material.

Searching simple oxides and sulfides is identical to searching for binary salts. One enters a common name or a Hill convention MF. Hence, zinc disulfide [] can readily be retrieved by that name or the MF 'S 2 Zn'. An MF search retrieves all related isotopes, minerals, and charged species. For example, a molecular formula search for titanium dioxide using 'O 2 Ti' retrieved 21 substances including the base titanium dioxide [] with over , literature references, eight isotopic compounds, nine charged species, and three mineral forms: Brookite [], Rutile [], and Anatase []. The three minerals had a combined total of over 15, references.

Unless the literature reference clearly reports a specific mineral form, the base titanium dioxide registry number [] is assigned to the record. CAS defines a mineral as "a naturally formed chemical element or compound having a definite chemical composition, and usually, a characteristic crystalline form" STN International , p. Minerals can be a single component or b multicomponent, tabular inorganic substances. If they are multicomponent, the substance record is assigned to both the Mineral and Tabular Inorganic classes and contains a composition table giving ratios and registry numbers for each component.

As with alloys Section VI , these composition tables are displayable, but not searchable, in SciFinder. The CA Index Name typically contains the line formula representation for the mineral. Name searching is the easiest and most precise way to retrieve a given mineral. However it is also possible to draw each component as a disconnected fragment and execute an exact structure search.

CAS defines an alloy as "a mixture of metals with other metals, nonmetals, gases, or nonmetallic compounds that is miscible when molten and does not separate on cooling" STN International , p 2. Unlike minerals, any retrieved substance set can be limited to alloys using the 'Refine by: Only retrieve substances that: Are in specific substance classes: Alloys' check box. This Alloys check box is also available as a pre-search limit on the Chemical Structure query screen. Alloys by definition are multicomponent substances and receive a dot-disconnect molecular formula.

However, they are not classed as tabular inorganics. Although the definition is straightforward, the way CAS has indexed alloys over time is complex, requiring a fair amount of explanation before discussing search techniques. Although this table is very similar to the composition information contained in tabular inorganic records, alloys and tabular inorganics are treated as two distinct classes of compounds by CAS.

Unfortunately in SciFinder, the composition table is not searchable, but it does display in the detailed substance record.

Searching Inorganic Substances in SciFinder

This severely limits search specificity when searching for alloys in SciFinder. Most critically, SciFinder has no current option to specify the exact number of components when doing a structure search, other than limiting the search to single component compounds. CAS made a major change in how it indexed alloys in Prior to , alloys were handled qualitatively; i.

Hence, alloys were not originally assigned registry numbers. Until CAS completed its retrospective assignment of registry numbers back to , literature references to alloys prior to could only be retrieved using CA Index Terms. Now that the retrospective project has been completed, many pre references have been enriched with additional CASRN entries. Hence, registry number or substance searching is generally the preferred approach across the entire file, though it can be backed up by keyword searching to assure that more generally described and indexed alloys are not missed.

Since , the element in greatest concentration in an alloy is designated as the "base" and all other components designated "non-base". For more general discussions of alloys in references, CAS often assigned chemical substance index terms such as 'Copper alloy base' without assigning a registry number. Chemistry of Materials , 28 10 , Bayrammurad Saparov and David B.

Chemical Reviews , 7 , Inorganic Chemistry , 55 4 , Manser, Barry Reid, and Prashant V. The Journal of Physical Chemistry C , 30 , Nano Letters , 15 7 , The Journal of Physical Chemistry C , 19 , The Journal of Physical Chemistry Letters , 6 9 , Jeffrey A. Christians, Pierre A.

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Miranda Herrera, and Prashant V. Journal of the American Chemical Society , 4 , Nano Letters , 14 12 , Papagiannouli, E. Maratou, I. Koutselas, and S. The Journal of Physical Chemistry C , 5 , Inorganic Chemistry , 52 15 , The Journal of Physical Chemistry Letters , 4 6 , Athanassios C. Tsipis and Alexandros V. Inorganic Chemistry , 52 2 , Koutselas, P. Bampoulis, E. Maratou, T. Evagelinou, G. Pagona, and G. The Journal of Physical Chemistry C , 17 , Dammak, M. Koubaa, K. Boukheddaden, H.

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Bougzhala, A. Mlayah and Y. The Journal of Physical Chemistry C , 44 , Adrienne A. Thorn and Roger D. Willett, Brendan Twamley. Inorganic Chemistry , 47 13 , Inorganic Chemistry , 46 15 , Chemistry of Materials , 19 3 , Inorganic Chemistry , 45 25 , Sharon E. Koh,, Bernard Delley,, Julia E. Medvedeva,, Antonio Facchetti,, Arthur J.

Freeman,, Tobin J. Marks, and, Mark A.

Structure Reports for 1990

The Journal of Physical Chemistry B , 48 , Li,, C. Lin,, G. Zheng,, Z. Cheng,, H. You,, W. Wang, and, J. Chemistry of Materials , 18 15 , Adrienne Thorn,, Roger D. Willett, and, Brendan Twamley. Jeremy L. Knutson and, James D. Martin, , David B. Inorganic Chemistry , 44 13 , Inorganic Chemistry , 43 26 , Katz, and, Tobin J. Chemistry of Materials , 16 23 , Hutchison,, Mark A. Ratner, and, Tobin J.

Journal of the American Chemical Society , 42 , O'Connor, and, Jon Zubieta. Inorganic Chemistry , 42 23 , Zhengtao Xu and, David B. Inorganic Chemistry , 42 21 , Chemistry of Materials , 15 19 , Gitti L. Frey,, Kieran J. Reynolds,, Richard H. Friend,, Hagai Cohen, and, Yishay Feldman.

Zhengtao Xu,, David B. Mitzi,, Christos D. Dimitrakopoulos, and, Karen R. Inorganic Chemistry , 42 6 , Mitzi, and, David R. Inorganic Chemistry , 42 5 , David B. Mitzi,, David R. Medeiros, and, Patrick W. Chemistry of Materials , 14 7 , Raymond E. Schaak and, Thomas E. Chemistry of Materials , 14 4 , Medeiros, and, Patrick R. Inorganic Chemistry , 41 8 , Chemistry of Materials , 13 10 , Alternative Perovskites for Photovoltaics.

Advanced Energy Materials , 8 21 , Smith, Ethan J. Crace, Adam Jaffe, Hemamala I. The Diversity of Layered Halide Perovskites. Annual Review of Materials Research , 48 1 , Advanced Materials , 9 , Polyhedron , , Solar RRL , 2 4 , ChemPhysChem , 19 6 , Khagendra P. Bhandari, Randy J. Brightly luminescent and color-tunable green-violet-emitting halide perovskite CH 3 NH 3 PbBr 3 colloidal quantum dots: an alternative to lighting and display technology.

Physical Chemistry Chemical Physics , 20 30 , Nanoscale , ,, Ferreira, A. Paofai, S. Raymond, C. Ecolivet, B. Cordier, C. Katan, M. Saidaminov, A. Zhumekenov, O. Bakr, J. Even, P. Journal of Cluster Science , 28 6 , ChemSusChem , 10 19 , Advanced Materials Interfaces , 4 19 , Angewandte Chemie , 40 , Angewandte Chemie International Edition , 56 40 , Bao-Guo Chen. Polymeric haloplumbates II templated by ethoxycarbonylmethyl viologen: Structure and enchanced thermochromism behavior.

Inorganic and Nano-Metal Chemistry , 47 8 , Advanced Energy Materials , 7 15 , Journal of Materials Science: Materials in Electronics , 28 15 , Energy transfer yellow light emitting diodes based on blends of quasi-2D perovskites. Journal of Luminescence , , First principles study of 2D layered organohalide tin perovskites. The Journal of Chemical Physics , 23 , The inclusion of material in an informal publication, e.

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