International Journal of Quantum Chemistry

Recent observation of molecular oxygen in interstellar space illustrates the need for a mechanistic understanding of oxidation processes of various interstellar species. This manuscript studies the oxidation mechanism of the chainlike l-C₃H (also detected in space) by molecular oxygen. Interestingly, it finds that the energetically most stable product is also kinetically the least stable. The overall reaction is found to be barrierless, and results in the abundant product C₂H.

Antisense molecules can inhibit unwanted gene expression. The design of such molecules offers the capability to treat genetic diseases. This work carries out quantum chemical studies of specific antisense modifications at the monomer level. It finds good agreement with experimental findings, and an indirect relationship between quantum chemical descriptors and experimental data is established. This work is expected to be useful in antisense molecular design.

Understanding the properties of the excited states of molecular systems is of paramount importance in different fields (e.g. design of photovoltaic devices). However, studying excited states is a challenge greater than to study ground states. This work shows how ground state theoretical techniques can be used to tackle excited states problems. This simplifies the study of excited states, opening a wide range of techniques to analyze them.

Quantum chemical calculations reveal that the distinction between carbon(II) and carbon(0) bases becomes blurred with the increase in π donation abilities of carbon(II) bases. Moderate to strong π accepting ability is a key electronic feature that may distinguish a carbene from carbone. This is reflected in the activation barrier for the addition of a nucleophile to either carbon(II) or carbon(0) base.

Carbon—boron binary compounds have been the topic of many experimental and theoretical studies because of their potential applications in industry. In this work, the geometry, stability, nature of bonding, and isomerization of planar C_nB₅ (n = 1−7) clusters are investigated. Interestingly, clusters with even n have relatively higher stability. Two thermodynamically and kinetically stable isomers are found, which are expected to be experimentally detectable. Simulated spectra are expected to aid experimental efforts.