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Molecular Structures and Infrared Spectra of p-Chlorophenol and p-Bromophenol. Theoretical and Experimental Studies
The molecular structures of p-chlorophenol and p-bromophenol have been calculated with the MP2, DFT(hybrid), and HF methods using the extended 6-311++G(df, pd) basis set. The geometrical parametersExpand
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The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
The amino group in adenine plays a key role in formation of hydrogen bonds in nucleic acids and in other molecular systems. Thus, the structure of this group is of fundamental importance in theExpand
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Molecular Structure and Infrared Spectra of 4-Fluorophenol: A Combined Theoretical and Spectroscopic Study
The molecular structure of para-fluorophenol (p-FPhOH) has been calculated using the MP2 and density functional (B3LYP) methods with the extended 6-311++G(df,pd) basis set. The gas-phase structure ofExpand
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Implications of monomer deformation for tetrel and pnicogen bonds.
A series of TF4 and ZF5 molecules (T = Si, Ge, Sn and Z = P, As, Sb) were allowed to engage in tetrel and pnicogen bonds, respectively, with NH3, pyrazine, and HCN. The interaction energies are quiteExpand
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Raman and infrared spectroscopy, DFT calculations, and vibrational assignment of the anticancer agent picoplatin: performance of long-range corrected/hybrid functionals for a platinum(II) complex.
Picoplatin, cis-[PtCl2(NH3)(2-picoline)], is a new promising anticancer agent undergoing clinical trials, which reveals high efficacy against many tumors and greatly reduced toxicity, in comparisonExpand
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Regium bonds between Mn clusters (M = Cu, Ag, Au and n = 2-6) and nucleophiles NH3 and HCN.
The most stable geometries of the coinage metal (or regium) atom (Cu, Ag, Au) clusters Mn for n up to 6 are all planar, and adopt the lowest possible spin multiplicity. Clusters with even numbers ofExpand
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Reaction of volatile anaesthetic desflurane with chlorine atom. Theoretical investigation
Abstract In this work, the mechanism of the reaction between desflurane (CF 3 CHFOCHF 2 ) and Cl was investigated at the CCSD(T)/CBS level of theory. The reaction between an anaesthetic and Cl isExpand
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Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study
Comprehensive studies of the molecular and electronic structures, vibrational frequencies, and infrared and Raman intensities of the aniline radical cation, C6H5NH2+ have been performed by using theExpand
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Using mechanistic and computational studies to explain ligand effects in the palladium-catalyzed aerobic oxidation of alcohols.
The experimental and computational mechanistic details of the Pd(OAc)(2)/TEA-catalyzed aerobic alcohol oxidation system are disclosed. Measurement of various kinetic isotope effects and theExpand
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“Troublesome” Vibrations of Aromatic Molecules in Second-Order Möller−Plesset and Density Functional Theory Calculations: Infrared Spectra of Phenol and Phenol-OD Revisited
The infrared spectra of phenol and phenol-OD are thoroughly reinvestigated, to resolve the contradictory assignment of some vibrations. The harmonic frequencies, integrated IR intensities, andExpand
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