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We studied solvated structures of jet-cooled pyrrole–acetonitrile (Py–AcN) binary clusters by infrared cavity ringdown spectroscopy. The observed NH stretching vibrations were analyzed by density functional theory of the M06-2X/6-311++G(d,p) level, in which the energetically optimized structures, harmonic frequencies, and binding energies were calculated for various sizes of binary clusters. We found...
Calculation using three kinds of density functional theory (DFT) methods revealed that the nonbonded interaction of pyrrolidine-functionalized C 60 bisadducts with porphine derivatives (MP: M=Zn, 2H) was significantly affected by pyrrolidine substituents. Several types of the stable interaction configurations of trans-3 C 60 bisadduct/ZnP complex (abbreviated as tran-3/ZnP) were compared...
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