Calculated coupling constants 1 J(X-Y) and 1 K(X-Y), and fundamental relationships among the reduced coupling constants for molecules Hm X-YHn , with X, Y ═ 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl

2020 ◽  
Vol 58 (8) ◽  
pp. 727-732
Author(s):  
José Elguero ◽  
Ibon Alkorta ◽  
Janet E. Del Bene
Keyword(s):  
O 19 ◽  
11 B 13 ◽  
1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES

1997 ◽  
Vol 7 (11) ◽  
pp. 1299-1304 ◽  
Author(s):  
P. Weinberger ◽  
C. Sommers ◽  
U. Pustogowa ◽  
L. Szunyogh ◽  
B. Újfalussy

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian

This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the Approximate Projection model. Results show that improvements using the Approximate Projection model range from modest to significant. This study demonstrates that, at least for the class of systems examined here, spin-projection generally improves the quality of density functional theory calculations of J-coupling constants and spin crossover gaps. Furthermore, it is shown that spin-projection can be important for both geometry optimization and energy evaluations. The Approximate Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.


2015 ◽  
Vol 38 (4) ◽  
pp. 415
Author(s):  
Pablo Martínez-Zurimendi ◽  
Marivel Domínguez-Domínguez ◽  
Alfonso Juárez-García ◽  
Leydi M. López-López ◽  
Verónica De-la-Cruz-Arias ◽  
...  
Keyword(s):  

El índice de sitio es una representación gráfica de la capacidad productiva de un área forestal, que describe la relación entre la altura dominante y la edad de un rodal (bosquete de características homogéneas), o árbol individual de una especie determinada. En este estudio se ajustaron los modelos de crecimiento de Von Bertalanffy, Chapman, Monomolecular, Logístico, Gompertz, Weibull, Hossfeld IV, Levakovic III, Korf y Sloboda para generar curvas anamórficas de índice de sitio para Gmelina arborea Roxb., con base en datos edad-altura dominante obtenidos de mediciones y remediciones en parcelas de muestreo de plantaciones forestales comerciales en el estado de Tabasco, México. Se utilizó el método de la curva guía; los parámetros de crecimiento de los modelos ajustados se obtuvieron con SAS, mediante regresión no lineal. De acuerdo con la bondad de ajuste, el análisis de residuales y su validación con la eficiencia, el error medio del modelo y la diferencia absoluta media, seis modelos resultaron satisfactorios. Se determinaron cinco curvas de índices de sitio con edad base de 10 años, las cuales se clasificaron en mala (14.5 m), regular (19.5 m), buena (24.5 m), muy buena (29.5 m) y excelente (34.5 m). Se ajustaron ecuaciones que cuantifican el índice de sitio en función del área basal y la edad de la plantación, útiles para definir la calidad de sitio hasta que la plantación alcance 5 años de edad o 19 m2 ha-1 de área basal. Se identificaron modelos de la evolución del diámetro medio cuadrático y el volumen de madera en las plantaciones en función de la edad, y el valor generado de índice de sitio. Estos modelos servirán para predecir la producción de madera (m3 ha-1/año) y el turno en el que se alcanzará un diámetro de corta determinado, en función del índice de sitio.


2020 ◽  
Vol 24 (10) ◽  
pp. 1139-1147
Author(s):  
Yang Mingyan ◽  
Wang Daoquan ◽  
Wang Mingan

2-Phenylcyclododecanone and 2-cyclohexylcyclododecanone derivatives were synthesized and characterized by 1H NMR, 13C NMR, HR-ESI-MS and X-ray diffraction. Their preferred conformations were analyzed by the coupling constants in the 1H NMR spectra and X-ray diffraction, which showed the skeleton ring of these derivatives containing [3333]-2-one conformation, and the phenyl groups were located at the side-exo position of [3333]-2-one conformation due to the strong π-π repulsive interaction between the π- electron of benzene ring and π-electron of carbonyl group. The cyclohexyl groups were located at the corner-syn or the side-exo position of [3333]-2-one conformation depending on the hindrance of the other substituted groups. The π-π electron effect played a crucial role in efficiently controlling the preferred conformation of 2-aromatic cyclododecanone and the other 2-aromatic macrocyclic derivatives with the similar preferred square and rectangular conformations.


1981 ◽  
Vol 46 (8) ◽  
pp. 1913-1929 ◽  
Author(s):  
Bohdan Schneider ◽  
Pavel Sedláček ◽  
Jan Štokr ◽  
Danica Doskočilová ◽  
Jan Lövy

It was found that three crystalline forms of ethylene glycol dibenzoate can be prepared. Infrared and Raman spectra of these three forms, as well as of the glassy and liquid states, were measured. From 3JHH coupling constants obtained by analysis of the 13C satellite band of the -CH2- group in 1H NMR spectra, and from the 3JCH coupling constants of the -CO.O.CH2- fragment obtained by analysis of the carbonyl band in 13C NMR spectra it was found that in the liquid state the -CH2-CH2- group exists predominantly in the gauche conformational structure, and the bonds C-O-C-C assume predominantly a trans orientation. The results of the analysis of NMR and vibrational spectra were used for the structural interpretation of conformationally sensitive bands in vibrational spectra of ethylene glycol dibenzoate.


1980 ◽  
Vol 45 (2) ◽  
pp. 482-490 ◽  
Author(s):  
Jaroslav Vičar ◽  
François Piriou ◽  
Pierre Fromageot ◽  
Karel Bláha ◽  
Serge Fermandjian

The diastereoisomeric pairs of cyclodipeptides cis- and trans-cyclo(Ala-Ala), cyclo(Ala-Phe), cyclo(Val-Val) and cyclo(Leu-Leu) containing 85% 13C enriched amino-acid residues were synthesized and their 13C-13C coupling constants were measured. The combination of 13C-13C and 1H-1H coupling constants enabled to estimate unequivocally the side chain conformation of the valine and leucine residues.


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