Quantum chemical investigation of the thermal denitrogenation of 1-pyrazoline
Author:
Affiliation:
1. School of Chemical Sciences
2. National Institute of Science Education and Research (NISER) Bhubaneswar
3. HBNI
4. Khurda
5. India
Abstract
CASPT2//CASSCF(12,12) calculations reveal that a synchronous path is favourable for the denitrogenation of 1-pyrazoline.
Funder
Science and Engineering Research Board
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP05320G
Reference52 articles.
1. PYRAZOLINES: PART III. THE PREPARATION AND PYROLYSIS OF 4,5-DIMETHYL-3-CARBOMETHOXY-Δ2-PYRAZOLINE AND 3,5-DIMETHYL-3-CARBOMETHOXY-Δ1-PYRAZOLINE
2. PYRAZOLINES: IV. REARRANGEMENT OF ALKYL GROUPS DURING THE PYROLYSIS OF 4,4-DIALKYL-3-CYANO-3-CARBOMETHOXY-Δ1-PYRAZOLINES
3. PYRAZOLINES: VI. THE STEREOCHEMISTRY IN THE PYROLYSIS OF PYRAZOLINES FOR THE C3 AND C5 POSITIONS OF THE PYRAZOLINE MOLECULE
4. The Mechanism of the Thermal Decomposition of 1-Pyrazolines and Its Relationship to Cyclopropane Isomerizations1
5. Pyrazolines. VII. Concerning the formation of olefins from the pyrolysis of pyrazolines
Cited by 9 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. Impact of regioisomerism on unimolecular decomposition reactions of energetic materials: Quantum chemistry modeling of ICM-103 and NAPTO;Computational and Theoretical Chemistry;2024-09
2. Additive energy functions have predictable landscape topologies;The Journal of Chemical Physics;2023-04-25
3. Trajectory surface-hopping study of 1-pyrazoline photodissociation dynamics;The Journal of Chemical Physics;2022-11-21
4. E−Z Isomerization in Guanidine: Second‐order Saddle Dynamics, Non‐statisticality, and Time‐frequency Analysis;ChemPhysChem;2022-11-16
5. Influence of second-order saddles on reaction mechanisms;Faraday Discussions;2022
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