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The probability density for the angle between the intracular (u) and extracular (R) coordinate vectors using both Hartree–Fock (HF) and explicitly correlated Kinoshita wave functions is presented. This angular density, A(θRu), and the angular-dependent intex density, X(R,u,θRu), are explored for...
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The reaction of dichloro-terminated organoiron complex [Fe(1,4-C6H4Cl2)Cp]+PF6- (3) with 4-hydroxybenzoic acid resulted in the formation of dicarboxylic acid organoiron complex 4. 4′-Hexyl alcohol-2,2′:6′,2″-terpyridine (hextpy) 2 was reacted with dicarboxylic acid organoiron complex 4 or th...
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Satosporins A and B, two novel glucosylated polyketides, were isolated from the actinomycete Kitasatospora griseolaMF730-N6. The polyketides possess an unprecedented tricyclic ring system that was fully characterized using a combination of spectroscopic analyses and computational calculations. Satos...
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LC-MS/MS-based screening of the dichloromethane extract of the gorgonian coral Pseudopterogorgia acerosa led to the isolation of a novel bis(pseudopterane) amine (1). The structural assignment of 1 was achieved by 1D and 2D NMR and mass spectrometry analysis. A biomimetic synthesis of 1 and the know...
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The traditional techniques of transmission and attenuated total reflectance (ATR) spectroscopy for determining the optical constants of liquids are not practical or reliable for very strong absorption bands. Specular reflectance can be used in these cases, but for volatile liquids it is impossib...
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Since the days of G.N. Lewis [1] chemists have been enamored with the concept of a localized electron pair to represent the now intuitive features of electronic structure such as the so-called lone pair and even the chemical bond itself. Despite its simplicity the Lewis model yields an impressive we...
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We have calculated the differences between kinetic, nuclear attraction, and two-electron energies as well as the position intracules, P(u), for 56 molecules and 17 atoms contained in the G1 test set, using basis sets differing in their degree of polarization. The calculations were performed using an...
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We introduce the localized pair model of electronic structure analysis and propose the two-electron reduced density matrix as an important interpretive tool in chemistry. Interelectronic probability distributions in position and momentum space are calculated for individual localized molecular orbita...
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