B3LYP density functional calculations of 1H and 13C nuclear shielding constants of some unsymmetric N, N'-dipyridyl ureas and a further insight into their molecular conformations
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
Elsevier
2000
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| Materias: | |
| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 06989caa a22010097a 4500 | ||
|---|---|---|---|
| 001 | PAPER-2305 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250314110712.0 | ||
| 008 | 190411s2000 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0034714082 | |
| 024 | 7 | |2 cas |a carbon, 7440-44-0; carbon 13, 14762-74-4; hydrogen, 12385-13-6, 1333-74-0; nitrogen, 7727-37-9 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Ferraro, Marta Beatriz | |
| 245 | 1 | 0 | |a B3LYP density functional calculations of 1H and 13C nuclear shielding constants of some unsymmetric N, N'-dipyridyl ureas and a further insight into their molecular conformations |
| 260 | |b Elsevier |c 2000 | ||
| 270 | 1 | 0 | |m Ferraro, M.B.; Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, (1428) Buenos Aires, Argentina; email: marta@df.uba.ar |
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| 504 | |a Facelli, J.C., (1996), p. 4327. , D.M. Grant, R.K. Harris (Eds.), Encyclopedia of NMR, Wiley, London | ||
| 506 | |2 openaire |e Política editorial | ||
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires, UBACYT TX-063 | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: Financial support to the present research from the Universidad de Buenos Aires (UBACYT TX-063), and the Consejo Nacional de Investigaciones Cientficas y Tecnicas (CONICET) and Agencia Nacional de Promocion de Ciencia y Tecnica (ANPCyT) are gratefully acknowledged. | ||
| 593 | |a Departamento De Física. Facultad De Ciencias Exactas Y Naturales, Universidad De Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina | ||
| 650 | 1 | 7 | |2 spines |a CARBON |
| 690 | 1 | 0 | |a DENSITY FUNCTIONAL THEORY |
| 690 | 1 | 0 | |a GAUGE-INCLUDING-ATOMIC-ORBITALS |
| 690 | 1 | 0 | |a NUCLEAR MAGNETIC RESONANCE SHIELDING |
| 690 | 1 | 0 | |a CARBON 13 |
| 690 | 1 | 0 | |a HYDROGEN |
| 690 | 1 | 0 | |a NITROGEN |
| 690 | 1 | 0 | |a UREA DERIVATIVE |
| 690 | 1 | 0 | |a ARTICLE |
| 690 | 1 | 0 | |a CALCULATION |
| 690 | 1 | 0 | |a CARBON NUCLEAR MAGNETIC RESONANCE |
| 690 | 1 | 0 | |a CHEMICAL BOND |
| 690 | 1 | 0 | |a CHEMICAL STRUCTURE |
| 690 | 1 | 0 | |a DENSITY |
| 690 | 1 | 0 | |a GEOMETRY |
| 690 | 1 | 0 | |a PROTON NUCLEAR MAGNETIC RESONANCE |
| 690 | 1 | 0 | |a STRUCTURE ANALYSIS |
| 690 | 1 | 0 | |a THEORY |
| 773 | 0 | |d Elsevier, 2000 |g v. 528 |h pp. 199-209 |k n. 1-3 |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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| 856 | 4 | 0 | |u https://doi.org/10.1016/S0166-1280(99)00491-1 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_01661280_v528_n1-3_p199_Ferraro |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v528_n1-3_p199_Ferraro |y Registro en la Biblioteca Digital |
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