Ground states of molecules. 53.MNDO calculations for molecules containing chlorine

MNDO calculations of heats of formation, dipole moments, ionization potentials, and structures are reported for a wide range of compounds containing chlorine in its characteristic valence state (Cl^I) and one or more of the elements H, B, Be, C, N, O, and F. The calculated errors in the heats of formation and the dipole moments are not significantly greater than those previously reported for compounds containing no chlorine. First vertical ionization potentials were on average 0.95 eV too high. The ordering of higher cationic states was found to be correct, even for species such as Cl₂O, Cl₂, and HOCl, where ab initio–Koopmans' theorem calculations predict the incorrect ordering. The calculated energies and geometries of compounds such as CIF₃ are qualitatively incorrect, probably because of the lack of 3d atomic orbitals in the orbital basis set.     

Ground states of molecules. 64.MNDO Calculations for compounds containing bromine

MNDO has been parametrized for bromine. Since d atomic orbitals (AOS) are not included, the calculations are restricted to Br^I. Heats of formation, molecular geometries, ionization energies, and dioole moments are reproduced with useful accuracy.     

A semiempirical model for the two-center repulsion integrals in the NDDO approximation

A self-consistent formalism is proposed for the two-center electron repulsion integrals in the NDDO approximation, based on their expansion in terms of multipole-multipole interactions and free from adjustable parameters.     

Australian Honeypot Ant (Camponotus inflatus) Honey—A Comprehensive Analysis of the Physiochemical Characteristics,Bioactivity, and HPTLC Profile of a Traditional Indigenous Australian Food

Despite its cultural and nutritional importance for local Aboriginal people, the unusual insect honey produced by Western Australian honeypot ant (Camponotus inflatus) has to date been rarely investigated. This study reports on the honey’s physicochemical properties, its total phenolic, major sugars and 5-hydroxymethylfurfural contents, and its antioxidant activities. The honey’s color value is 467.63 mAU/63.39 mm Pfund, it has a pH of 3.85, and its electric conductivity is 449.71 µSiemens/cm. Its Brix value is 67.00, corresponding to a 33% moisture content. The total phenolics content is 19.62 mg gallic acid equivalent/100 g honey. Its antioxidant activity measured using the DPPH* (2,2-diphenyl-1-picrylhydrazyl) and FRAP (ferric reducing–antioxidant power) assays is 1367.67 µmol Trolox/kg and 3.52 mmol Fe⁺²/kg honey, respectively. Major sugars in the honey are glucose and fructose, with a fructose-to-glucose ratio of 0.85. Additionally, unidentified sugar was found in minor quantities.     

New heteroaromatic compounds—XIII Reactions of 10-substituted 9-ethoxycarbonyl-10:9-Borazarophenanthrenes

10-Ethoxycarbonyl derivatives of 10:9-borazarophenanthrenes have been prepared by reaction of the 10-lithio derivatives with ethyl chloroformate. Unlike the parent compounds they are rapidly oxidized by air to products in which the BN bond is broken. These reactions suggest that the stability of the present compounds to oxidation and hydrolysis must be due to resonance stabilization. A measurement of the dipole moment of 10-methyl-10:9-borazarophenanthrene by Professor R. Huisgen and his collaborators is reported.     

MINDO/3 calculations of ESCA chemical shifts

Calculations of ESCA chemical shifts, using Jolly's equivalent core approximation and the MINDO/3 semi-empirical SCF MO method, have given results in reasonable agreement with experiment.     

An improved set of mndo parameters for sulfur

The MNDO parameters for sulfur have been reoptimized. Calculations for a number of sulfur compounds indicate a very significant improvement. Inclusion of d AOs failed to correct the errors for compounds of sulfur in its higher valence states. Since d AOs are not included, the calculations are still confined to compounds of divalent sulfur.     

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