Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and nAlkane Molecules
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Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone
Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...
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Using a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consistent field (SCF) method for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reac...
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The 1H and natural-abundance 13C-NMR spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°C. Coalescence is observed in the 1H-NMR spectra of (1) at about -80°C, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). The free energy of activation (DG¹</s...
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A theory of Vibrational Circular Dichroism (VCD) has been developed by the author and implemented at the ab initio self-consistent field (SCF) level of approximation. VCD spectra calculated from this theory for several small chiral organic molecules are in excellent overall agreement with experiment, when basis sets of adequate sophistication are used and when the ab initio SCF force fields are...
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Accurate 0 K enthalpies have been calculated for reactions of mercury with a series of small iodine-containing molecules (I2, IBr, ICl, and IO). The calculations have been carried out with the coupled cluster singles and doubles method with a perturbative correction for connected triple excitations [CCSD(T)] using sequences of correlation consistent basis sets and accurate relativistic pseudopo...
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تاریخ انتشار 2012