DFT insights into the basicity of some cyclic allenes

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-06-27 DOI:10.1080/08927022.2024.2368139

Mohammed Kareem Azaz, Morteza Rouhani, Hamid Saeidian

引用次数: 0

Abstract

The proton affinity (PA) and gas phase basicity values of previously reported cyclic allene series are investigated using high-level quantum chemical calculations. Some of the studied structures po...

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通过 DFT 深入了解某些环烯的碱性

利用高水平量子化学计算研究了之前报道的环烯系列的质子亲和力（PA）和气相碱性值。所研究的一些结构...

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.