Graph hydrogen bonding

Winiwarter, S., Ax, F., Lennemas, H., Hallberg, A., Pettersson, C., Karlen, A. Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability. J. Mol. Graph. Model. 2003, 21, 273-287... 

D. T. Theoretical hydrogen bonding parameters for drug design. /. Mol. Graph. Model. 2001, 18, 349-362. 

Figure 10 O-H radial distribution function as a function of density at 2000 K. At 34 GPa, we find a fluid state. At 75 GPa, we show a covalent solid phase. At 115 GPa, we find a network phase with symmetric hydrogen bonding. Graphs are offset by 0.5 for clarity.

Toropov AA, Toropova AP (2002) QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants. Russ. J. Coord. Chem. 28 877-880. 

Toropov A, Toropova A (2004) Nearest neighboring code and hydrogen bond index in labeled hydrogen-filled graph and graph of atomic orbitals Application to model of normal boiling points of haloalkanes. J. Mol. Struct. (Theochem) 711 173-183. 

Winiwarter S, Ax F, Lennernas H, Hallberg A, Pettersson C and Karlen A (2003) Hydrogen Bonding Descriptors in the Prediction of Human In Vivo Intestinal Permeability. J Mol Graph Model 21 pp 273-287. 

Figure 35. Schematic representation depicting the self organization of rotaxane-like entities using the slipping approach in the melt (high concentrations of wheel and axle). R Rotax-ane where the hydrogen bonds between wheel and axle have not yet been formed. R Rot-axane with hydrogen bonds between wheel and axle. Entropy loss upon formation of the mechanical bond is not considered in the graph.

Fig. 12.2 C60H36(Th) fullerane Schlegel diagram black circles refer to the 36 Carbon-Hydrogen bonds this graph does not have benzenoid rings...

Table 1Z1 C H fT) fullerane connectivity list its graph in Fig. 12.1 has a total of 96 vertices V with connectivity c. equal to 4 in case of Carbon-Hydrogen bond (for example hydrogen atom vertex V bounds carbon atoms vertex V(J...

This is the fullerane with minimum W. It is a variant of the Cj molecule reported by Karpushenkava et al. (2007) with one carbon-hydrogen bonds that changes position again from graph node V40 to V13, see Fig. 12.10. This isomer exhibits... 

Fig. 12.11 C60H36(C3 ) hydride Schlegel diagram black circles refer to the Carbon-Hydrogen bonds including sites labeled 16 and 23 graph has three benzenoid rings. By moving carbon-hydrogen bond from site V16 to V17 and from V23 to one obtains C3 graph...

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