1 Introduction
5
vibrational spectroscopy. It is limited to the introduction of the notions permitting to
understand how the vibrations affect the structure determination.
Chapter 6 explains the different ways to determine the structure of a molecule by
spectroscopy.
Chapter 7 is dedicated to gas-phase electron diffraction. This method in combination with spectroscopy and/or ab initio calculations is a powerful technique for
determination of molecular structure.
Chapter 8 describes some “empirical” methods useful to obtain information on
the structure of a molecule. In particular, the valence-shell electron-pair repulsion
(VSEPR) model and ligand close-packing (LCP) model are discussed.
Chapter 9 deals with the least-squares method. The dangers of ill-conditioning,
outliers, and leverage points are discussed in detail. The iteratively least-squares
method and the mixed regression are proposed as solutions. The accuracy of the
parameters is also examined.
Chapter 10 presents the established databases containing information about
molecular structures of free molecules. Determining an accurate molecular structure
is time consuming and expensive. Furthermore, it requires a sophisticated equipment.
For these reasons, it is useful to have at his disposal easily accessible databases.
References
Abragam A (1961) The principles of nuclear magnetism. Clarendon Press
Authier N, Bagland N, Lefloch A (1993) The 1992 evaluation of mass-independent Dunham
parameters for the ground state of CO. J Mol Spectrosc 160:590–592
Avogadro A (1811) Essai d’une manière de déterminer les masses relatives des molécules élémentaires des corps, et les proportions selon lesquelles elles entrent dans ces combinaisons. Journal
de Physique, de Chimie, D’histoire Naturelle et des Arts. 73:58–76
Berzelius JJ (1814) An attempt to establish a pure scientific system of mineralogy, by the application
of the electro-chemical theory and chemical proportions. John Black, London, p 1814
Bragg WH, Bragg WL (1913) The structure of diamond. Proc Roy Soc London Ser A 89:277–291
Burkert U, Allinger NL (1982) Molecular mechanics. American Chemical Society, Washington,
D.C.
Burrau Ø (1927) Berechnung des Energiewertes des Wasserstoffmolekül-ions (H 2
+ ) im normalzustand. Kgl Danske Vid Selsk Math-Fys Medd 7(14)
Butlerov AM (1861) Einiges über die chemische Struktur der Körper. Zeitschrift Für Chemie 4:549–
560
Couper AS (1858) Sur une nouvelle théorie chimique. Annales de Chimie et de Physique, Série
3(53):469–489
Dalton J (1808) A new system of chemical philosophy. Bickerstaff, Manchester
Davy H (1812) Elements of chemical philosophy. Bradford and Inskeep, Philadelphia
Debye P, Bewilogua L, Ehrhardt P (1929) Zerstreuung von Röntgenstrahlen an einzelnen Molekeln.
Phys Z 30:84–87
Diehl P (1992) Nuclear magnetic resonance spectroscopy and precise molecular geometries.
In: Domenicano A, Hargittai I (eds) Accurate molecular structures: their determination and
importance. Oxford University Press, pp 299–321
Dumas J-B (1837) Leçons sur la philosophie chimique professées au collège de France en 1836,
2nd edn. Bechet Jeune, Paris, 1837. Gauthier-Villars, Paris
5
vibrational spectroscopy. It is limited to the introduction of the notions permitting to
understand how the vibrations affect the structure determination.
Chapter 6 explains the different ways to determine the structure of a molecule by
spectroscopy.
Chapter 7 is dedicated to gas-phase electron diffraction. This method in combination with spectroscopy and/or ab initio calculations is a powerful technique for
determination of molecular structure.
Chapter 8 describes some “empirical” methods useful to obtain information on
the structure of a molecule. In particular, the valence-shell electron-pair repulsion
(VSEPR) model and ligand close-packing (LCP) model are discussed.
Chapter 9 deals with the least-squares method. The dangers of ill-conditioning,
outliers, and leverage points are discussed in detail. The iteratively least-squares
method and the mixed regression are proposed as solutions. The accuracy of the
parameters is also examined.
Chapter 10 presents the established databases containing information about
molecular structures of free molecules. Determining an accurate molecular structure
is time consuming and expensive. Furthermore, it requires a sophisticated equipment.
For these reasons, it is useful to have at his disposal easily accessible databases.
References
Abragam A (1961) The principles of nuclear magnetism. Clarendon Press
Authier N, Bagland N, Lefloch A (1993) The 1992 evaluation of mass-independent Dunham
parameters for the ground state of CO. J Mol Spectrosc 160:590–592
Avogadro A (1811) Essai d’une manière de déterminer les masses relatives des molécules élémentaires des corps, et les proportions selon lesquelles elles entrent dans ces combinaisons. Journal
de Physique, de Chimie, D’histoire Naturelle et des Arts. 73:58–76
Berzelius JJ (1814) An attempt to establish a pure scientific system of mineralogy, by the application
of the electro-chemical theory and chemical proportions. John Black, London, p 1814
Bragg WH, Bragg WL (1913) The structure of diamond. Proc Roy Soc London Ser A 89:277–291
Burkert U, Allinger NL (1982) Molecular mechanics. American Chemical Society, Washington,
D.C.
Burrau Ø (1927) Berechnung des Energiewertes des Wasserstoffmolekül-ions (H 2
+ ) im normalzustand. Kgl Danske Vid Selsk Math-Fys Medd 7(14)
Butlerov AM (1861) Einiges über die chemische Struktur der Körper. Zeitschrift Für Chemie 4:549–
560
Couper AS (1858) Sur une nouvelle théorie chimique. Annales de Chimie et de Physique, Série
3(53):469–489
Dalton J (1808) A new system of chemical philosophy. Bickerstaff, Manchester
Davy H (1812) Elements of chemical philosophy. Bradford and Inskeep, Philadelphia
Debye P, Bewilogua L, Ehrhardt P (1929) Zerstreuung von Röntgenstrahlen an einzelnen Molekeln.
Phys Z 30:84–87
Diehl P (1992) Nuclear magnetic resonance spectroscopy and precise molecular geometries.
In: Domenicano A, Hargittai I (eds) Accurate molecular structures: their determination and
importance. Oxford University Press, pp 299–321
Dumas J-B (1837) Leçons sur la philosophie chimique professées au collège de France en 1836,
2nd edn. Bechet Jeune, Paris, 1837. Gauthier-Villars, Paris