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Structure by theory and experiment: One nationality, two languages
Author(s) -
Hinchley Sarah L.,
Wann Derek A.,
Rankin David W. H.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20349
Subject(s) - gas phase , molecule , intermolecular force , density functional theory , ferrocene , chemistry , computational chemistry , computer science , statistical physics , chemical physics , physics , organic chemistry , electrode , electrochemistry
The determination of structure in the gas phase is an important technique for obtaining accurate structural information for molecules, free from intermolecular interactions that could affect solid‐state structures. For large asymmetric molecules, obtaining the full gas‐phase structure using experimental data alone is virtually impossible in most cases. The utilisation of theoretical methods in the determination of the experimental molecular structure has allowed many more molecules to be studied, revealing important structural information. This information can be used by theoreticians to develop their methods further, and so both experimentalists and theoreticians benefit. This article describes the development of these methods and uses some examples to demonstrate their importance. These include the determination of the gaseous molecular structures of ferrocene and isopropylferrocene, and of the bis[bis(trimethylsilyl)methyl]phoshido radical, for which Density Functional Theory is realistically the only theoretical method available to aid the determination of the gas‐phase structure. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005