Transition State Search Using rPM6: Iron- and Manganese-Catalyzed Oxidation Reactions as a Test Case
Author:
Affiliation:
1. Graduate School of Information Sciences, Hiroshima City University, 3-4-1 Ozuka-Higashi, Asa-Minami-ku, Hiroshima 731-3194, Japan
Publisher
The Chemical Society of Japan
Subject
General Chemistry
Link
http://www.journal.csj.jp/doi/pdf/10.1246/bcsj.20180119
Reference102 articles.
1. A Predictably Selective Aliphatic C–H Oxidation Reaction for Complex Molecule Synthesis
2. Biologically inspired oxidation catalysis
3. Geometric and Electronic Structure Contributions to Function in Non-heme Iron Enzymes
4. A "Green" Route to Adipic Acid: Direct Oxidation of Cyclohexenes with 30 Percent Hydrogen Peroxide
5. A Highly Selective Catalytic Method for the Oxidative Functionalization of C−H Bonds
Cited by 4 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction;Chemical Science;2022
2. The most reactive iron and manganese complexes with N-pentadentate ligands for dioxygen activation—synthesis, characteristics, applications;Reaction Kinetics, Mechanisms and Catalysis;2021-06-15
3. Quantitative assessment of reparameterized PM6 (rPM6) for hydrogen abstraction reactions;Molecular Physics;2019-12-06
4. Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results;Molecules;2018-12-15
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3