Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
Australian Journal of Chemistry

Australian Journal of Chemistry

Volume 69 Number 9 2016

RESEARCH FRONT: Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7)

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The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7) was held in Kaohsiung, Taiwan, from 25 to 28 January 2016. The papers in this Research Front showcase the latest research in theoretical and computational chemistry, including cutting edge applications in drug discovery, materials science, sustainable resources, and nanotechnology.

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This work uses high-level thermochemical procedures to investigate the reaction mechanism for the conversion of important pyrolysis intermediates into levoglucosenone. This process is of importance in biomass conversion. We consider both the uncatalyzed and water-catalyzed reaction mechanisms. We find that a water catalyst leads to a significant reduction in the reaction barrier height for the entire process and to a change in the reaction mechanism.

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The asymptotic functional form preservation method is developed in the framework of supersymmetric quantum mechanics to obtain the energies and wave functions of anharmonic oscillators. Several ansatz functional forms are proposed for the superpotential to obtain the ground and excited state energies with high accuracy.

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The electronic and optical properties of the narrowest armchair graphene nanoribbons (NAGNRs) are studied by various density functional methods. While NAGNRs are found to have stable singlet ground states, the lowest triplet states and the ground states of the cations and anions of NAGNRs exhibit some multi-reference character.

CH16208Guest–Host Interaction of Coinage Metals in π-Rich Cavities

Zhi Xiang Wong and Matthias Lein
pp. 969-974
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It is demonstrated that the reason for the peripheral bonding mode of the coinage metal atoms with [2.2.2]paracyclophane and deltaphane is not an increase of steric repulsion on the inside of the molecular cavity, but rather the decrease of the electrostatic and orbital contributions to the bonding and that the interaction between the cyclophanes and coinage metal cations is non-covalent.

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Salient chemical applications of the recently proposed Atoms in Molecules (AIM) concept based on molecular electrostatic potential (MESP) have been explored. The present work clearly demonstrates the connection of MESP-based AIM with reactivity as well as shielding and deshielding of atoms in NMR studies.

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The catalytic mechanism and origin of stereoselectivity of pentanidium-catalyzed asymmetric phase-transfer conjugate addition were studied by DFT calculations. A docking approach was used to sample the conformational space of the diastereomeric C–C bond-forming transition states. The calculated enantioselectivity is in excellent accord with experiment result.

CH16248Energetics of the Proton Transfer Pathway for Tyrosine D in Photosystem II

Keisuke Saito, Naoki Sakashita and Hiroshi Ishikita
pp. 991-998
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The proton transfer pathway for redox active tyrosine D (TyrD) in photosystem II is a hydrogen-bond network that involves D2-Arg180 and a series of water molecules. The potential-energy profile of all hydrogen bonds along the proton transfer pathway indicates that the overall proton transfer from TyrD is energetically downhill.

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We present a simple yet systematic way to investigate the degree of electron delocalization and structural heterogeneity of cyclic conjugated molecules based on molecular dynamics simulations. π-Electron delocalization is strongly correlated with the planarity of the system. Torsional angle and out-of-plane distance distributions were calculated for the degree of electron delocalization.

CH16232An In Silico Approach of Coumarin-Derived Inhibitors for Human DNA Topoisomerase I

Amali G. Guruge, Chandani Udawatte and Samantha Weerasinghe
pp. 1005-1015
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Human DNA topoisomerase I (Htopo I) is a validated target for anti-cancer agents; however, available anti-cancer agents are linked with several limitations. Therefore, discovering novel inhibitors for Htopo I is essential. Recent studies have demonstrated that coumarins exhibit anti-cancer activity against several targets. Thus, the current study focussed on predicting coumarin-derived inhibitors as lead compounds for further drug design.

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Five thiosemicarbazone ligands have been synthesized and their coordination chemistry with gallium investigated. All compounds have been fully characterized by NMR and X-ray crystal structures of two of the complexes are reported. Additionally, the positron emitting isotope 18F was introduced in the structure of the diphenyl gallium thiosemicarbazone complex using a halogen exchange method.

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A multicomponent reaction capable of affording a wide range of novel 7,11-dihydro-6H-chromeno[3,4-e]isoxazolo[5,4-b]pyridin-6-one derivatives via one-pot three-component condensation of 4-hydroxycoumarin, aromatic aldehydes, and 5-amino-3-methylisoxazole in ionic liquid [C4mim][HSO4] is reported.

CH15794The Influence of Amino Group Position on Aryl Moiety of SarAr on Metal Complexation and Protein Labelling

Vincent Jamier, Eskender Mume, Cyril Papamicaël and Suzanne. V. Smith
pp. 1054-1061
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New hexaazamacrobicyclic cage bi-functional chelators (BFCs), 1-N-(3-aminobenzyl)-3,6,10,13,16,19-hexaazabicyclo[6.6.6]eicosane-1,8-diamine (m-SarAr) and 1-N-(2-aminobenzyl)-3,6,10,13,16,19-hexaazabicyclo[6.6.6]eicosane-1,8-diamine (o-SarAr), were synthesised and their metal complexation and conjugation to proteins were compared with p-SarAr.

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