title: Structure-NMR chemical shift relationships for novel functionalized derivatives of quinoxalines.
abstract: (1)H, (13)C and (15)N NMR chemical shifts for a variety of novel quinoxalines were determined by different 2D methods and were calculated using the GIAO DFT approach. Comparison with experimental data shows good correlations in the case of (1)H, (13)C and (15)N chemical shifts. Different combinations of basis sets were tested. In non-polar solvents quinoxalines exist as dimers owing to strong hydrogen bonding. Calculations for dimers improve the correlation between experiment and theory. Additive empirical methods for estimating chemical shifts have drawbacks and have to be used with a great care for this type of compound.
authors.affiliation: Institute of Organic and Physical Chemistry, Arbuzov str. 8, Kazan 420008, Russia.
authors.forename: Alsu
authors.initials: A
authors.lastname: Balandina
authors.forename: Alexei
authors.initials: A
authors.lastname: Kalinin
authors.forename: Vakhid
authors.initials: V
authors.lastname: Mamedov
authors.forename: Bruno
authors.initials: B
authors.lastname: Figadère
authors.forename: Shamil
authors.initials: S
authors.lastname: Latypov
mesh_terms: D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards*; D015394:Molecular Structure; D009587:Nitrogen Isotopes; D011522:Protons; D011810:Quinoxalines / Q000737:chemistry*; D012015:Reference Standards; D013237:Stereoisomerism
chemical_list: D002247:Carbon Isotopes; D009587:Nitrogen Isotopes; D011522:Protons; D011810:Quinoxalines