Complex of pyridine with chloroform: deuterium nuclear quadrupole coupling

Autor:	Ellen Goldman, J. L. Ragle
Rok vydání:	1986
Předmět:	Deuterium Chemical bond Chemistry Hydrogen bond Stereochemistry Binding energy General Engineering Charge density Physical chemistry Molecular orbital theory Physical and Theoretical Chemistry Resonance (chemistry) Electric field gradient
Zdroj:	The Journal of Physical Chemistry. 90:6440-6446
ISSN:	1541-5740 0022-3654
DOI:	10.1021/j100282a008
Popis:	NQR measurements on nitrogen and deuterium and DTQR spectra of deuterium allow one to draw qualitative conclusions about the geometry and charge distribution of the structural unit in cocrystals equimolar in pyridine and chloroform. A corresponding isolated hydrogen-bonded dimer is discussed from the point of view of molecular orbital theory, which yields its stable comformation, information about the relaxation of the length of the chloroform C-H bond, the binding energy of the complex, and the field gradients at quadrupolar sites in the complex. The field gradient measurements are discussed in light of the charge distribution of this dimer.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::88e0f037a91bd5e75159f07749017ee7 https://doi.org/10.1021/j100282a008 Zobrazit plný text záznamu