dc.contributor.author | Ustun, EO | |
dc.contributor.author | Kaya, C | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T10:22:29Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T10:22:29Z | |
dc.date.issued | 2004 | |
dc.identifier.issn | 0166-1280 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.theochem.2004.08.041 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/11132 | |
dc.description | WOS: 000225895900018 | en_US |
dc.description.abstract | The paper presents a new method for predicting the frequency of the b(1) mode, which is infrared-inactive, in complexes of the type LM(CO)(5) belonging to C-4V point group. The method was based on the relation lambda(3) = lambda(4) + [(1 - delta/delta)](lambda(1) - lambda(2)), where delta = (lambda(1) - lambda(2))/(lambda(1) - lambda(2) + lambda(3) - lambda(4)), lambda(1), lambda(2), lambda(3) and lambda(4) are the lambda parameters of the a(1)((1)), a(1)((2)), b(1) and e modes, respectively. For a large numbers of complexes of the type LM(CO)(5) the average value of delta was found to be 0.80, with a standard deviation of 0.02. With the use of average value of 6, the frequencies of b(1), mode were estimated. The result obtained indicated that there exists a rather good fit between observed and calculated frequencies, with a mean error of 2.7 cm(-1). In addition, it was shown that the 6deltaparameter can be used as a criterion of the correct band assignment for the complexes understudy. (C) 2004 Elsevier B.V. All rights reserved. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.theochem.2004.08.041 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | pentacarbonyls | en_US |
dc.subject | infrared spectra | en_US |
dc.subject | CO-factored force field | en_US |
dc.title | A simple method for predicting the frequency of the infrared inactive carbonyl stretching mode in LM(CO)(5) molecules with C-4v symmetry | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | en_US |
dc.contributor.department | Cumhuriyet Univ, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 710 | en_US |
dc.identifier.issue | 01.Mar | en_US |
dc.identifier.endpage | 137 | en_US |
dc.identifier.startpage | 133 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |