Geometry, strength of binding and Br2 charge redistribution in the complex OC ··· Br2 determined by rotational spectroscopy

Autor:	P.W. Fowler, D. G. Lister, Eric R. Waclawik, Anthony C. Legon, J. M. A. Thumwood
Rok vydání:	1999
Předmět:	Force constant Chemistry Intermolecular force Biophysics Condensed Matter Physics Elementary charge Spectral line Isotopomers Crystallography Computational chemistry Quadrupole Redistribution (chemistry) Rotational spectroscopy Physical and Theoretical Chemistry Molecular Biology
Zdroj:	Molecular Physics. 97:159-166
ISSN:	1362-3028 0026-8976
Popis:	The ground-state rotational spectra of the six isotopomers 16O12C ··· 79Br79Br, 16O12C ··· 81Br79Br, 16O12C ··· 81Br81Br, 16O12C ··· 79Br81Br, 16O13C ··· 79Br79Br, 16O13C ··· 81Br79Br, were observed by pulsed-nozzle, Fourier-transform microwave spectroscopy. The spectroscopic constants B O, D J, χ aa (Bri), χ aa (Bro), Mbb (Bri) and M bb (Bro), where i = inner and o = outer, were determined for each isotopomer. The complex is linear, with the weak bond between the C atom of CO and Bri. The rotational constants were used to determine the distance r(C ··· Bri) = 3.1058A and to show that the Br—Br bond lengthens by ∼0.005–0.01A on complex formation. The intermolecular stretching force constant kσ = 5.0 Nm−1 was obtained from DJ and the Br nuclear quadrupole coupling constants were interpreted to reveal that a fraction δ = 0.02 of an electronic charge is transferred from Bri to Bro when Br2 is subsumed into the complex. Properties of the two series OC ··· XY and H3N ··· XY, where XY = C12, Br2 and BrC1, are c...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::aea4ce8cf568854425fac7219f8e44ec https://doi.org/10.1080/00268979909482818 Zobrazit plný text záznamu