International Journal of Quantum Chemistry
Copyright © 2013 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Articles
- Understanding the oxidation of the tricarbon radical C3H: A reaction pathway survey
Wei-Wei Zhu, Lin Jin, Zhong-Hua Cui, Shao-Wen Zhang and Yi-Hong Ding
Article first published online: 13 JUN 2013 | DOI: 10.1002/qua.24490
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.
- Quantum chemical studies of novel 2′-4′ conformationally restricted antisense monomers
Mallikarjunachari V. N. Uppuladinne, Vinod Jani, Uddhavesh B. Sonavane and Rajendra R. Joshi
Article first published online: 12 JUN 2013 | DOI: 10.1002/qua.24492
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.
- Deflation techniques in quantum chemistry: Excited states from ground states
Ramón Alain Miranda-Quintana and Marco Martínez González
Article first published online: 12 JUN 2013 | DOI: 10.1002/qua.24486
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.
- Revisiting the reactivity of different carbon bases: A theoretical study
Ankur Kanti Guha, Ujjal Gogoi and Ashwini K. Phukan
Article first published online: 11 JUN 2013 | DOI: 10.1002/qua.24485
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.
- Exploration on the structure, stability, and isomerization of planar CnB5 (n = 1−7) clusters
Cheng Wang, Wenwen Cui, Jingling Shao, Xiaolei Zhu and Xiaohua Lu
Article first published online: 11 JUN 2013 | DOI: 10.1002/qua.24491
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 CnB5 (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.