[A] [B] [C]
[D] [E] [F]
[G] [H] [I]
[J-K] [L]
[M] [N] [O]
[P] [Q-R] [S]
[T] [U-V] [W]
[X-Y-Z]
>
Abstract
> General
Remarks
> Arrangement
> Fundamental physical constants used in the
glossary
> References
> Glossary
of terms
> Appendix. Glossary of acronyms of terms
used in theoretical organic chemistry
General Remarks
Recent years have seen a deep penetration of the language,
concepts and methods of quantum chemistry, statistical mechanics and
graph theory into the conceptual system of organic chemistry and cognate
fields. The terminology of modern quantum chemistry interlaces with
that of classical electronic and resonance theories, and the use of
new technical terms, methodologies and acronyms proliferated. This process
necessitates examination of the terms used in theoretical organic chemistry
for meaning, utility and consistence. Although theoretical organic chemistry
cannot be separated from theoretical chemistry itself, it constitutes
a significant part of the latter representing the domain of physical
organic chemistry associated with theoretical modeling of reaction mechanisms,
computational studies of structural, thermodynamic, spectroscopic and
other physical properties of organic compounds, and has grown tremendously.
A need has, therefore, been recognized for providing an organic chemist,
who uses in the research modern methodologies or is interested in their
comprehension, with the relevant operational definitions or explanations
of frequently employed notions and concepts. For this purpose, concise
introductory descriptions and leading references (to original sources,
important reviews or monographs) are given for a number of important
terms.
The Glossary may be considered as a supplement to
the comprehensive compendium (IUPAC: Organic
Chemistry Division: Commission on Physical Organic Chemistry. Glossary
of Terms Used in Physical Organic Chemistry.) of terminology
traditionally established in physical organic chemistry. Therefore,
the styles of the presentation of the material in both Glossaries are
basically similar. The general criteria adopted for inclusion of a term
into the Glossary were: (a) its wide use in the literature; (b) uncertainty
or ambiguity in its current use. There is almost no overlap in included
terms between the two Glossaries. This Glossary is supplemented by a
list of most frequently encountered (about 200) acronyms used in the
literature on theoretical organic chemistry (appendix).
This list is intentionally much shorter than that of the parallel project
"Acronyms used in Theoretical Chemistry" (Pure
Appl. Chem., 1996, 68 (No. 2), 387-456) developed
by the Physical Chemistry Division which includes a giant number (about
2500) of specific acronyms and abbreviations, e.g. those of numerous
program packages, and covers areas of application far beyond those of
primary interests of organic and physical organic chemists.
The Commission considers it necessary to emphasize
that the primary objective of the Glossary is to serve as an update
and consistent reference to terminology used in theoretical organic
chemistry and cognate fields. There is no intention to impose any restrictions
or rules on the use of the recommended terminology.
The Commission and the Working Party gratefully acknowledge
important contributions of many scientists who helped by proposing or
defining certain terms as well as providing useful criticisms and advice.
The following names are to be mentioned: A. Dneprovskii A. Katritzky
M. Yanez, E. Eliel A. Levin, E. Halevi I. Stankevich, R. Hoffmann R.
Thummel
The work was coordinated with that of Working Party
on Theoretical and Computational Chemistry in the Physical
Chemistry Division.
Arrangement
The arrangement is alphabetical. Italicized words
in the body of a definition, as well as those given at the end, point
to relevant cross-references. No distinction is made between singular
and plural in cross-referencing. Capitalized names indicate references
which are either those where the term was originally defined or pertinent
review articles or monographs where it is used.
Fundamental Physical Constants
Used in the Glossary*
Atomic mass constant (unified atomic mass unit) mu
= 1u = 1.6605402(10) x 10-27 kg
Bohr radius a0 = 4pe0(h/2p)2/mee2
= 5.29177249(24) x 10-11 m
Electron rest mass me = 9.1093877(54)
x 10-31 kg
Elementary charge e = 1.60217733(49) x 10-19
C
Energy in hartrees Eh = (h/2p)2/mea02
= 4.3597482(26) x 10-18 J
Permittivity of vacuum e0
= 8.854187816 x 10-12 F m-1
Speed of light in vacuum c0 = 299792458
m s-1 (defined)
Planck constant h = 6.6260755(40) x 10-34
J s
Boltzmann constant k = 1.380658(12) x 10-23
J K-1
Avogadro constant NA = 6.0221367(36)
x 1023 mol-1
* Mills, I.,
Cvitas, T., Homann, K., Kallay, N., and Kuchitsu, K. "Quantities,
Units and Symbols in Physical Chemistry" — The Green
Book, 2nd Edition, Blackwell Sci., 1993.
[A] [B] [C]
[D] [E] [F]
[G] [H] [I]
[J-K] [L]
[M] [N] [O]
[P] [Q-R] [S]
[T] [U-V] [W]
[X-Y-Z]
